Repository: theochem/AtomDB (language: python)

Issue:
[Promolecule] Utility functions for creating promolecules
This was originally issue 36 in the QuantumElephant repo. I'm replicating here to keep track of things, but there is already part of this initial request that has been implemented by @msricher in the module [promolecule](https://github.com/theochem/AtomDB/blob/master/atomdb/promolecule.py)

Description:
========
We need utility functions for creating promolecules simply. These will involve creating the proper linear combinations of atomic species and then loading them into the Promolecule.

Two simple methods for coefficients.

1. Given atoms with positions/centers and charges which are *not* integers.
- duplicate atoms on each center.
- for atom with ceiling(charge), choose coeff = charge - floor(charge)
- for atom with floor(charge) electrons choose coeff = ceiling(charge) - charge
- if atom with floor(charge) does not exist, choose coeff = (atomic_number - charge)/(atomic_number - ceiling(charge))  

Example. O atom with charge -0.4
charge 0.0 has coefficient .6
charge -1 has coefficient .4

Example: O atom with charge -1.2
charge -1 should have weight 9.2/9.0 

2. Given atoms with positions/centers and charges AND multiplicities which are *not* integers
- triplicate atoms on each center.
- coefficients and species are chosen by the [flat planes](https://aip.scitation.org/doi/10.1063/1.4958636).

_Originally posted by @PaulWAyers in https://github.com/QuantumElephant/atomdb/issues/2#issuecomment-1119991254_

We should make a new class based on the Species class called MixedSpecies, which acts as a linear combination of different charge/multiplicity states of the same element at the same coordinates in space, to ensure that properties like energy and mass remain correct when accessed through the promolecule species.

Then, we should have different utility functions for creating the promolecules:

1. Basic; just specify atoms and coordinates
2. Basic manual; specify atoms, coordinates, and {charge, multiplicity}
3. As in Paul's original comment, copied above
4. As in Paul's other comment, which I'll copy into a comment below




Discussion / hints:
@msricher let me know if this issue can be closed and maybe open an updated version with what is left to do, which can be labelled as furture enhancement.

The issue I am aware of in the current implementation of the tool is that the hessian function has a bug. The blame for this is on me and I can look at it after the issue with the bug in the 1st and 2nd order derivatives of the splines is resolved, but I may need help eve then.
I'm going to start working on this now. I'll let you know in the next few days how long I think it'll take and what the remaining issues are.
Remaining issues
-------------------------

- We need a special case `Species` object for $N_\text{elec}=0$. This is necessary for promolecules, since sometimes the partial charge is such that the electron number is between 0 and 1, and we want to support this. I can't just choose to use a coefficient $0 \lt c \lt 1$ with the $N_\text{elec}=1$ species because this breaks some properties, e.g., mass.
- I need examples of molecules with partial charges (fractional $N_\text{elec}$) and/or delocalized radicals (fractional $N_S$), and their (kinetic energy) (spin-)densities + derivatives + Laplacians.

Arbitrary promolecules
----------------------------------
I'm working on generating promolecules with arbitrary $N_\text{elec}$ (henceforth $N$) and $N_S$. This is my procedure so far:
1. A) If both $N$ and $N_S$ are integers, attempt to load the corresponding species $(N,N_S)$ from the database, and append it to the promolecule with coefficient $1$.
B) If the species does not exist, go to step 3 and emit a warning that the species must be generated as a linear combination.
2. A) If $N$ is not an integer and $N_S$ is an integer, attempt to load the species $(\lfloor N \rfloor, N_S \mp \left(\lfloor N \rfloor \text{ mod } 2\right))$ and the species $(\lceil N \rceil, N_S \pm \left(\lceil N \rceil \text{ mod } 2\right))$. The $\\{\pm,\mp\\}$ signs are chosen by convention.
B) If both species exist, go to step 2C. If the $\lfloor N \rfloor$ species does not exist but the $\lceil N \rceil$ species does exist, go to step 2D. Otherwise go to step 3.
C) Append the $\lfloor N \rfloor$ species to the promolecule with coefficient $\lceil \text{charge} \rceil - \text{charge}$ and the $\lceil N \rceil$ species to the promolecule with coefficient $\text{charge} - \lfloor \text{charge} \rfloor$.
D) Append the $\lceil N \rceil$ species to the promolecule with coefficient $(Z - \text{charge}) / (Z - \lceil \text{charge} \rceil$). Emit a warning about coefficient $c>1$ which may affect accuracy of intensive properties.
3. A) Load all species which exist. Filter them to only the ones differing in $[N,N_S]$ from the target $[N_0,{N_S}_0]$ by less than or equal to a distance of $\sqrt{2}$ (i.e. the delta $(\pm1,\pm1)$, delta $(\pm2,0)$, and delta $(0,\pm2)$ species).
B) For all combinations of 3 species (flat planes), compute the barycentric coordinates of the target species in that $[N,S]$ space. If there are combinations with all barycentric coordinates $0\leq\lambda_i\leq1$, continue with just these ones. Otherwise continue with all of them.
C) Give each combination a "badness" score. I suggest $(1+\left|\sum_i{\lambda_i}\right|)(1+\left|\prod_i{\lambda_i}\right|)$ to make the coefficients as small as possible and to keep the target species "centered" in the triangle.
D) Choose the lowest-scoring combination. Append the three species to the promolecule with coefficients $\lambda_i$.
E) If any of these coefficients are $<0$ or $>1$, emit a warning as in step 2D.

@PaulWAyers, @gabrielasd, others, any feedback on this method?
@msricher what about using the algorithm from Appendix A of the paper? That would allow one to read in energies from a reference, determine the appropriate states/barycentric coordinates, and then linearly combine other properties. For cases where only N (not N_S) is specified, one could use just linear interpolation, but it is equivalent to this procedure when you only constrain the number of electrons, not the number of electrons and the spin (or the number of electrons of each spin), to be correct.
 
Oh, this could also be a good plan. I'll look into it. Thanks!!

Fix patch:
diff --git a/atomdb/api.py b/atomdb/api.py
index 799809b2..7c6cfb22 100644
--- a/atomdb/api.py
+++ b/atomdb/api.py
@@ -18,6 +18,8 @@
 
 from dataclasses import dataclass, field, asdict
 
+from glob import glob
+
 from importlib import import_module
 
 from json import JSONEncoder, dumps
@@ -30,6 +32,8 @@
 
 from msgpack import Packer, Unpacker
 
+from numbers import Integral
+
 from numpy import ndarray, frombuffer, exp, log, sum
 
 from scipy.interpolate import CubicSpline
@@ -44,6 +48,7 @@
     "DEFAULT_DATAPATH",
     "Species",
     "load",
+    "load_all",
     "compile",
     "datafile",
     "element_number",
@@ -178,8 +183,26 @@ def __init__(self, *args, **kwargs):
         #
         self.charge = self.natom - self.nelec
         self.mult = self.nspin + 1
+        self.spinpol = int(kwargs.get("spinpol", 1))
         self.doc = get_docstring(self.dataset)
 
+    @property
+    def spinpol(self):
+        r"""
+        The spin polarization direction (±1).
+
+        """
+        return self._spinpol
+
+    @spinpol.setter
+    def spinpol(self, p):
+        if not isinstance(p, Integral):
+            raise TypeError("`spinpol` attribute must be an integral type")
+        p = int(p)
+        if p not in (+1, -1):
+            raise ValueError("`spinpol` must be +1 or -1")
+        self._spinpol = p
+
     def _to_ndarray(self, array1d, n):
         return array1d.reshape(n, -1) if array1d is not None else None
 
@@ -196,7 +219,8 @@ def interpolate_dens(self, spin="ab", index=None, log=False):
             beta), "ab" (for alpha + beta), and, "m" (for alpha - beta), by default 'ab'
         index : sequence of int, optional
             Sequence of integers representing the spin orbitals which are indexed
-            from 1 to the number basis functions. If ``None``, all orbitals of the given spin(s) are included, by default None
+            from 1 to the number basis functions. If ``None``, all orbitals of the given
+            spin(s) are included, by default None.
         log : bool, optional
             Whether the logarithm of the density is used for interpolation, by default False
 
@@ -230,11 +254,11 @@ def interpolate_dens(self, spin="ab", index=None, log=False):
         # Assign cases that require spin-densitiy data. Since these are always
         # stored as density per orbital they work for any `index` parameter case.
         if spin == "a":
-            orbs_dens = self._orb_dens_up
+            orbs_dens = self._orb_dens_up if self.spinpol == 1 else self._orb_dens_dn
         elif spin == "b":
-            orbs_dens = self._orb_dens_dn
+            orbs_dens = self._orb_dens_dn if self.spinpol == 1 else self._orb_dens_up
         elif spin == "m":
-            orbs_dens = self._orb_dens_up - self._orb_dens_dn
+            orbs_dens = self.spinpol * (self._orb_dens_up - self._orb_dens_dn)
 
         # Evaluate property values for interpolation.
         # Total density (ab) is evaluated from spin components when indexing is required
@@ -267,11 +291,11 @@ def interpolate_ked(self, spin="ab", index=None, log=True):
         # Assign cases that require spin-densitiy data. Since these are stored as density
         # per orbital they work for any `index` parameter case.
         if spin == "a":
-            orbs_ked = self._orb_ked_up
+            orbs_ked = self._orb_ked_up if self.spinpol == 1 else self._orb_ked_dn
         elif spin == "b":
-            orbs_ked = self._orb_ked_dn
+            orbs_ked = self._orb_ked_dn if self.spinpol == 1 else self._orb_ked_up
         elif spin == "m":
-            orbs_ked = self._orb_ked_up - self._orb_ked_dn
+            orbs_ked = self.spinpol * (self._orb_ked_up - self._orb_ked_dn)
 
         # Evaluate property values for interpolation.
         # Total density (ab) is evaluated from spin components when indexing is required
@@ -330,6 +354,21 @@ def load(elem, charge, mult, nexc=0, dataset=DEFAULT_DATASET, datapath=DEFAULT_D
     return Species(**{k: frombuffer(v) if isinstance(v, bytes) else v for k, v in msg.items()})
 
 
+def load_all(elem, nexc=0, dataset=DEFAULT_DATASET, datapath=DEFAULT_DATAPATH):
+    r"""Load an atomic or ionic species from the AtomDB database."""
+    species = []
+    # Find all matching msgpack entries
+    for file in glob(join(datapath, f"{dataset.lower()}/db/{element_symbol(elem)}_*_{nexc}.msg")):
+        # Load database msgpack entry
+        with open(file, "rb") as f:
+            msg = unpack_msg(f)
+        # Convert raw bytes back to numpy arrays, initialize the Species instance, store it
+        species.append(
+            Species(**{k: frombuffer(v) if isinstance(v, bytes) else v for k, v in msg.items()})
+        )
+    return species
+
+
 def compile(elem, charge, mult, nexc=0, dataset=DEFAULT_DATASET, datapath=DEFAULT_DATAPATH):
     r"""Compile an atomic or ionic species into the AtomDB database."""
     # Ensure directories exist
@@ -351,6 +390,9 @@ def datafile(suffix, elem, charge, mult, nexc=0, dataset=None, datapath=DEFAULT_
     if dataset.split("_")[0] == "hci":
         prefix = f"{str(element_number(elem)).zfill(3)}"
         tag = f"q{str(charge).zfill(3)}_m{mult:02d}_k{nexc:02}_sp_{dataset}"
+    else:
+        prefix = f"{str(element_number(elem)).zfill(3)}"
+        tag = f"q{str(charge).zfill(3)}_m{mult:02d}_k{nexc:02}_sp_{dataset}"
     return join(datapath, f"{dataset.lower()}/raw/{prefix}_{tag}{suffix}")
 
 
diff --git a/atomdb/datasets/slater/__init__.py b/atomdb/datasets/slater/__init__.py
index 932fb810..b0ba344e 100644
--- a/atomdb/datasets/slater/__init__.py
+++ b/atomdb/datasets/slater/__init__.py
@@ -28,7 +28,6 @@
 """
 
 
-from audioop import mul
 import numpy as np
 import os
 import re
diff --git a/atomdb/datasets/uhf_augccpvdz/__init__.py b/atomdb/datasets/uhf_augccpvdz/__init__.py
new file mode 100644
index 00000000..be0f9538
--- /dev/null
+++ b/atomdb/datasets/uhf_augccpvdz/__init__.py
@@ -0,0 +1,225 @@
+# This file is part of AtomDB.
+#
+# AtomDB is free software: you can redistribute it and/or modify it under
+# the terms of the GNU General Public License as published by the Free
+# Software Foundation, either version 3 of the License, or (at your
+# option) any later version.
+#
+# AtomDB is distributed in the hope that it will be useful, but WITHOUT
+# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+# FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+# for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with AtomDB. If not, see <http://www.gnu.org/licenses/>.
+
+r"""UHF compile function."""
+
+import numpy as np
+
+from pyscf import gto, scf
+from pyscf.tools import molden
+
+from iodata import load_one
+
+from gbasis.wrappers import from_iodata
+
+from gbasis.evals.density import evaluate_density as eval_dens
+from gbasis.evals.density import evaluate_deriv_density as eval_d_dens
+from gbasis.evals.density import evaluate_posdef_kinetic_energy_density as eval_pd_ked
+from gbasis.evals.density import evaluate_basis
+from gbasis.evals.eval_deriv import evaluate_deriv_basis
+
+from grid.onedgrid import UniformInteger
+from grid.rtransform import ExpRTransform
+from grid.atomgrid import AtomGrid
+
+import atomdb
+
+
+__all__ = [
+    "run",
+]
+
+
+# Parameters to generate an atomic grid from uniform radial grid
+# Use 170 points, lmax = 21 for the Lebedev grid since our basis
+# don't go beyond l=10 in the spherical harmonics.
+BOUND = (1e-5, 2e1)  # (r_min, r_max)
+
+NPOINTS = 100
+
+SIZE = 170  # Lebedev grid sizes
+
+DEGREE = 21  #  Lebedev grid degrees
+
+
+BASIS = "aug-cc-pVDZ"
+
+
+DOCSTRING = """UHF Dataset
+
+Electronic structure and density properties evaluated with aug-cc-pVDZ basis set
+
+"""
+
+
+def eval_orbs_density(one_density_matrix, orb_eval):
+    r"""Return each orbital density evaluated at a set of points
+
+    rho_i(r) = \sum_j P_ij \phi_i(r) \phi_j(r)
+
+    Parameters
+    ----------
+    one_density_matrix : np.ndarray(K_orb, K_orb)
+        One-electron density matrix (1DM) from K orbitals
+    orb_eval : np.ndarray(K_orb, N)
+        orbitals evaluated at a set of grid points (N).
+        These orbitals must be the basis used to evaluate the 1DM.
+
+    Returns
+    -------
+    orb_dens : np.ndarray(K_orb, N)
+        orbitals density at a set of grid points (N)
+    """
+    #
+    # Following lines were taken from Gbasis eval.py module (L60-L61)
+    #
+    density = one_density_matrix.dot(orb_eval)
+    density *= orb_eval
+    return density
+
+
+def eval_orb_ked(one_density_matrix, basis, points, transform=None):
+    "Adapted from Gbasis"
+    orbt_ked = 0
+    for orders in np.identity(3, dtype=int):
+        deriv_orb_eval_one = evaluate_deriv_basis(basis, points, orders, transform=transform)
+        deriv_orb_eval_two = deriv_orb_eval_one  # orders_one == orders_two
+        density = one_density_matrix.dot(deriv_orb_eval_two)
+        density *= deriv_orb_eval_one
+        orbt_ked += density
+    return 0.5 * orbt_ked
+
+
+def run(elem, charge, mult, nexc, dataset, datapath):
+    r"""Run an HCI computation and compile the AtomDB database entry."""
+    # Check arguments
+    if nexc != 0:
+        raise ValueError("Nonzero value of `nexc` is not currently supported")
+
+    # Set up internal variables
+    elem = atomdb.element_symbol(elem)
+    natom = atomdb.element_number(elem)
+    nelec = natom - charge
+    nspin = mult - 1
+    n_up = (nelec + nspin) // 2
+    n_dn = (nelec - nspin) // 2
+    basis = BASIS
+
+    # Load restricted Hartree-Fock SCF
+    mol = gto.Mole()
+    mol.build(
+        atom=[[elem, (0, 0, 0)]],
+        basis=basis,
+        charge=charge,
+        spin=nspin,
+    )
+    mf = scf.UHF(mol)
+    mf.kernel()
+    molden.from_scf(
+        mf,
+        atomdb.datafile(".molden", elem, charge, mult, nexc, dataset, datapath),
+        ignore_h=False,
+    )
+
+    scfdata = load_one(atomdb.datafile(".molden", elem, charge, mult, nexc, dataset, datapath))
+    norba = scfdata.mo.norba
+    mo_e_up = scfdata.mo.energies[:norba]
+    mo_e_dn = scfdata.mo.energies[norba:]
+    occs_up = scfdata.mo.occs[:norba]
+    occs_dn = scfdata.mo.occs[norba:]
+    mo_coeff = scfdata.mo.coeffs
+
+    energy = mf.e_tot
+
+    # Prepare data for computing Species properties
+    dm1_up, dm1_dn = mf.make_rdm1()
+    dm1_tot = dm1_up + dm1_dn
+
+    # Make grid
+    onedg = UniformInteger(NPOINTS)  # number of uniform grid points.
+    rgrid = ExpRTransform(*BOUND).transform_1d_grid(onedg)  # radial grid
+    atgrid = AtomGrid(rgrid, degrees=[DEGREE], sizes=[SIZE], center=np.array([0.0, 0.0, 0.0]))
+
+    # Compute densities
+    obasis = from_iodata(scfdata)
+    orb_eval = evaluate_basis(obasis, atgrid.points)
+    orb_dens_up = eval_orbs_density(dm1_up, orb_eval)
+    orb_dens_dn = eval_orbs_density(dm1_dn, orb_eval)
+    # orb_dens_tot = orb_dens_up + orb_dens_dn
+    # dens_tot = np.sum(orb_dens_tot, axis=0)
+    dens_tot = eval_dens(dm1_tot, obasis, atgrid.points)
+
+    # Compute kinetic energy density
+    orb_ked_up = eval_orb_ked(dm1_up, obasis, atgrid.points)
+    orb_ked_dn = eval_orb_ked(dm1_dn, obasis, atgrid.points)
+    ked_tot = eval_pd_ked(dm1_tot, obasis, atgrid.points)
+
+    # Density and KED spherical average
+    dens_spherical_avg = atgrid.spherical_average(dens_tot)
+    ked_spherical_avg = atgrid.spherical_average(ked_tot)
+    dens_splines_up = [atgrid.spherical_average(dens) for dens in orb_dens_up]
+    dens_splines_dn = [atgrid.spherical_average(dens) for dens in orb_dens_dn]
+    ked_splines_up = [atgrid.spherical_average(dens) for dens in orb_ked_up]
+    ked_splines_dn = [atgrid.spherical_average(dens) for dens in orb_ked_dn]
+    # Evaluate interpolated densities in a uniform radial grid
+    rs = rgrid.points
+    dens_avg_tot = dens_spherical_avg(rs)
+    orb_dens_avg_up = np.array([spline(rs) for spline in dens_splines_up])
+    orb_dens_avg_dn = np.array([spline(rs) for spline in dens_splines_dn])
+    ked_avg_tot = ked_spherical_avg(rs)
+    orb_ked_avg_up = np.array([spline(rs) for spline in ked_splines_up])
+    orb_ked_avg_dn = np.array([spline(rs) for spline in ked_splines_dn])
+
+    #
+    # Element properties
+    #
+    cov_radii, vdw_radii, mass = atomdb.get_element_data(elem)
+    if charge != 0:
+        cov_radii, vdw_radii = [None, None]  # overwrite values for charged species
+    #
+    # Conceptual-DFT properties (TODO)
+    #
+    ip = None
+    mu = None
+    eta = None
+
+    # Return Species instance
+    return atomdb.Species(
+        dataset,
+        elem,
+        natom,
+        basis,
+        nelec,
+        nspin,
+        nexc,
+        cov_radii,
+        vdw_radii,
+        mass,
+        energy,
+        mo_e_up,
+        mo_e_dn,
+        occs_up,
+        occs_dn,
+        ip,
+        mu,
+        eta,
+        rs=rs,
+        _orb_dens_up=orb_dens_avg_up.flatten(),
+        _orb_dens_dn=orb_dens_avg_dn.flatten(),
+        dens_tot=dens_avg_tot,
+        _orb_ked_up=orb_ked_avg_up.flatten(),
+        _orb_ked_dn=orb_ked_avg_dn.flatten(),
+        ked_tot=ked_avg_tot,
+    )
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_-1_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_-1_11_0.msg
new file mode 100644
index 00000000..0ad28603
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_-1_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_-1_13_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_-1_13_0.msg
new file mode 100644
index 00000000..3bed474e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_-1_13_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_-1_15_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_-1_15_0.msg
new file mode 100644
index 00000000..b90cc530
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_-1_15_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_-1_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_-1_1_0.msg
new file mode 100644
index 00000000..c0924a67
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_-1_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_-1_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_-1_3_0.msg
new file mode 100644
index 00000000..631d83fa
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_-1_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_-1_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_-1_5_0.msg
new file mode 100644
index 00000000..fb2ca1ee
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_-1_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_-1_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_-1_7_0.msg
new file mode 100644
index 00000000..0a8e8936
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_-1_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_-1_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_-1_9_0.msg
new file mode 100644
index 00000000..3d7125c2
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_-1_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_0_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_0_10_0.msg
new file mode 100644
index 00000000..88d3b616
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_0_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_0_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_0_12_0.msg
new file mode 100644
index 00000000..a3467a5a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_0_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_0_14_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_0_14_0.msg
new file mode 100644
index 00000000..8d8aa2d9
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_0_14_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_0_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_0_2_0.msg
new file mode 100644
index 00000000..b0682821
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_0_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_0_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_0_4_0.msg
new file mode 100644
index 00000000..5bfadeab
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_0_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_0_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_0_6_0.msg
new file mode 100644
index 00000000..7d674714
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_0_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_0_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_0_8_0.msg
new file mode 100644
index 00000000..cf235387
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_0_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_10_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_10_2_0.msg
new file mode 100644
index 00000000..694e09a4
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_10_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_10_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_10_4_0.msg
new file mode 100644
index 00000000..f325747c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_10_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_11_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_11_1_0.msg
new file mode 100644
index 00000000..9d4a1531
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_11_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_11_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_11_3_0.msg
new file mode 100644
index 00000000..8d3a555e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_11_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_12_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_12_2_0.msg
new file mode 100644
index 00000000..8b6eeee4
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_12_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_1_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_1_11_0.msg
new file mode 100644
index 00000000..a144ab18
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_1_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_1_13_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_1_13_0.msg
new file mode 100644
index 00000000..8492f018
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_1_13_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_1_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_1_1_0.msg
new file mode 100644
index 00000000..ca79a4c6
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_1_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_1_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_1_3_0.msg
new file mode 100644
index 00000000..0287dbd3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_1_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_1_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_1_5_0.msg
new file mode 100644
index 00000000..14570b0e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_1_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_1_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_1_7_0.msg
new file mode 100644
index 00000000..6d8b863c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_1_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_1_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_1_9_0.msg
new file mode 100644
index 00000000..08d2bb8b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_1_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_2_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_2_10_0.msg
new file mode 100644
index 00000000..82a95c66
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_2_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_2_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_2_12_0.msg
new file mode 100644
index 00000000..8b18177d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_2_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_2_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_2_2_0.msg
new file mode 100644
index 00000000..a4c8360f
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_2_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_2_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_2_4_0.msg
new file mode 100644
index 00000000..d03a67ba
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_2_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_2_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_2_6_0.msg
new file mode 100644
index 00000000..949f9dcb
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_2_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_2_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_2_8_0.msg
new file mode 100644
index 00000000..cee0de0a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_2_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_3_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_3_11_0.msg
new file mode 100644
index 00000000..19ba4560
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_3_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_3_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_3_1_0.msg
new file mode 100644
index 00000000..061f996b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_3_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_3_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_3_3_0.msg
new file mode 100644
index 00000000..53066371
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_3_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_3_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_3_5_0.msg
new file mode 100644
index 00000000..05efa477
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_3_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_3_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_3_7_0.msg
new file mode 100644
index 00000000..c4621fd5
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_3_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_3_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_3_9_0.msg
new file mode 100644
index 00000000..63a21954
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_3_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_4_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_4_10_0.msg
new file mode 100644
index 00000000..3d60ba22
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_4_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_4_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_4_2_0.msg
new file mode 100644
index 00000000..585aff75
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_4_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_4_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_4_4_0.msg
new file mode 100644
index 00000000..1f9c609a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_4_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_4_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_4_6_0.msg
new file mode 100644
index 00000000..e808f346
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_4_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_4_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_4_8_0.msg
new file mode 100644
index 00000000..cd3a020e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_4_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_5_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_5_1_0.msg
new file mode 100644
index 00000000..601f451a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_5_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_5_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_5_3_0.msg
new file mode 100644
index 00000000..79cac236
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_5_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_5_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_5_5_0.msg
new file mode 100644
index 00000000..3227f9ba
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_5_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_5_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_5_7_0.msg
new file mode 100644
index 00000000..a44ed00c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_5_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_5_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_5_9_0.msg
new file mode 100644
index 00000000..47ddbd2c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_5_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_6_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_6_2_0.msg
new file mode 100644
index 00000000..5d96f44c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_6_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_6_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_6_4_0.msg
new file mode 100644
index 00000000..39ac1154
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_6_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_6_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_6_6_0.msg
new file mode 100644
index 00000000..9e85c505
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_6_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_6_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_6_8_0.msg
new file mode 100644
index 00000000..0d678442
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_6_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_7_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_7_1_0.msg
new file mode 100644
index 00000000..94756f36
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_7_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_7_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_7_3_0.msg
new file mode 100644
index 00000000..0338a5be
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_7_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_7_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_7_5_0.msg
new file mode 100644
index 00000000..d10305e0
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_7_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_7_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_7_7_0.msg
new file mode 100644
index 00000000..34a876f9
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_7_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_8_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_8_2_0.msg
new file mode 100644
index 00000000..67d96839
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_8_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_8_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_8_4_0.msg
new file mode 100644
index 00000000..3f4ebd80
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_8_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_8_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_8_6_0.msg
new file mode 100644
index 00000000..76535e13
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_8_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_9_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_9_1_0.msg
new file mode 100644
index 00000000..bc72189e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_9_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_9_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_9_3_0.msg
new file mode 100644
index 00000000..1638e5e9
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_9_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Al_9_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Al_9_5_0.msg
new file mode 100644
index 00000000..6ac7b821
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Al_9_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_10_0.msg
new file mode 100644
index 00000000..aaa3af7b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_12_0.msg
new file mode 100644
index 00000000..b71e2540
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_14_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_14_0.msg
new file mode 100644
index 00000000..a9982ce8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_14_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_16_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_16_0.msg
new file mode 100644
index 00000000..dea48308
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_16_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_18_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_18_0.msg
new file mode 100644
index 00000000..54582785
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_18_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_20_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_20_0.msg
new file mode 100644
index 00000000..39e7cd15
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_20_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_2_0.msg
new file mode 100644
index 00000000..48dae8ac
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_4_0.msg
new file mode 100644
index 00000000..8b36d8b0
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_6_0.msg
new file mode 100644
index 00000000..e279c032
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_8_0.msg
new file mode 100644
index 00000000..2a6fda11
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_-1_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_0_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_0_11_0.msg
new file mode 100644
index 00000000..d6c024c1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_0_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_0_13_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_0_13_0.msg
new file mode 100644
index 00000000..483c6f6d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_0_13_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_0_15_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_0_15_0.msg
new file mode 100644
index 00000000..eaf3fcc1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_0_15_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_0_17_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_0_17_0.msg
new file mode 100644
index 00000000..afbc63e8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_0_17_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_0_19_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_0_19_0.msg
new file mode 100644
index 00000000..4254adfc
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_0_19_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_0_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_0_1_0.msg
new file mode 100644
index 00000000..77a6ca4e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_0_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_0_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_0_3_0.msg
new file mode 100644
index 00000000..4b7cdd5e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_0_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_0_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_0_5_0.msg
new file mode 100644
index 00000000..20c5501d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_0_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_0_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_0_7_0.msg
new file mode 100644
index 00000000..bb2e7a2d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_0_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_0_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_0_9_0.msg
new file mode 100644
index 00000000..bcb09262
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_0_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_10_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_10_1_0.msg
new file mode 100644
index 00000000..f13ada70
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_10_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_10_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_10_3_0.msg
new file mode 100644
index 00000000..68305a2d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_10_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_10_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_10_5_0.msg
new file mode 100644
index 00000000..02646fe2
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_10_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_10_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_10_7_0.msg
new file mode 100644
index 00000000..6fcfbdcb
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_10_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_10_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_10_9_0.msg
new file mode 100644
index 00000000..7296d43d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_10_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_11_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_11_2_0.msg
new file mode 100644
index 00000000..56d7fae9
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_11_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_11_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_11_4_0.msg
new file mode 100644
index 00000000..d5860fd8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_11_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_11_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_11_6_0.msg
new file mode 100644
index 00000000..c404945a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_11_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_11_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_11_8_0.msg
new file mode 100644
index 00000000..f896eb24
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_11_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_12_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_12_1_0.msg
new file mode 100644
index 00000000..33b4f466
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_12_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_12_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_12_3_0.msg
new file mode 100644
index 00000000..5a4d5829
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_12_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_12_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_12_5_0.msg
new file mode 100644
index 00000000..272356fa
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_12_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_12_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_12_7_0.msg
new file mode 100644
index 00000000..bb6cc581
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_12_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_13_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_13_2_0.msg
new file mode 100644
index 00000000..6c8e3acb
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_13_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_13_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_13_4_0.msg
new file mode 100644
index 00000000..49685d73
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_13_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_13_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_13_6_0.msg
new file mode 100644
index 00000000..a0116728
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_13_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_14_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_14_1_0.msg
new file mode 100644
index 00000000..7cd4d3f2
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_14_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_14_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_14_3_0.msg
new file mode 100644
index 00000000..669223f8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_14_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_14_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_14_5_0.msg
new file mode 100644
index 00000000..cdcf1cf8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_14_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_15_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_15_2_0.msg
new file mode 100644
index 00000000..6274495d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_15_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_15_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_15_4_0.msg
new file mode 100644
index 00000000..7f6af6f3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_15_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_16_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_16_1_0.msg
new file mode 100644
index 00000000..67e02cc2
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_16_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_16_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_16_3_0.msg
new file mode 100644
index 00000000..db290208
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_16_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_17_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_17_2_0.msg
new file mode 100644
index 00000000..305426f0
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_17_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_1_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_1_10_0.msg
new file mode 100644
index 00000000..70b316d0
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_1_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_1_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_1_12_0.msg
new file mode 100644
index 00000000..5f66bb38
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_1_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_1_14_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_1_14_0.msg
new file mode 100644
index 00000000..1379cf45
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_1_14_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_1_16_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_1_16_0.msg
new file mode 100644
index 00000000..fab13aff
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_1_16_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_1_18_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_1_18_0.msg
new file mode 100644
index 00000000..064a0b57
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_1_18_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_1_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_1_2_0.msg
new file mode 100644
index 00000000..6d00fdc3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_1_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_1_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_1_4_0.msg
new file mode 100644
index 00000000..afe9e6b7
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_1_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_1_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_1_6_0.msg
new file mode 100644
index 00000000..597179b5
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_1_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_1_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_1_8_0.msg
new file mode 100644
index 00000000..5df85826
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_1_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_2_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_2_11_0.msg
new file mode 100644
index 00000000..fd2c69d7
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_2_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_2_13_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_2_13_0.msg
new file mode 100644
index 00000000..d4b84036
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_2_13_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_2_15_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_2_15_0.msg
new file mode 100644
index 00000000..d0825482
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_2_15_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_2_17_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_2_17_0.msg
new file mode 100644
index 00000000..6cda3928
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_2_17_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_2_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_2_1_0.msg
new file mode 100644
index 00000000..a3d30f53
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_2_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_2_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_2_3_0.msg
new file mode 100644
index 00000000..7956f86f
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_2_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_2_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_2_5_0.msg
new file mode 100644
index 00000000..65b2c651
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_2_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_2_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_2_7_0.msg
new file mode 100644
index 00000000..6e86d951
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_2_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_2_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_2_9_0.msg
new file mode 100644
index 00000000..86d464f7
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_2_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_3_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_3_10_0.msg
new file mode 100644
index 00000000..495db120
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_3_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_3_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_3_12_0.msg
new file mode 100644
index 00000000..7f91be5c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_3_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_3_14_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_3_14_0.msg
new file mode 100644
index 00000000..47a164c3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_3_14_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_3_16_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_3_16_0.msg
new file mode 100644
index 00000000..458a8c03
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_3_16_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_3_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_3_2_0.msg
new file mode 100644
index 00000000..c6130334
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_3_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_3_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_3_4_0.msg
new file mode 100644
index 00000000..c170983b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_3_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_3_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_3_6_0.msg
new file mode 100644
index 00000000..7c0b0ade
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_3_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_3_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_3_8_0.msg
new file mode 100644
index 00000000..a398c898
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_3_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_4_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_4_11_0.msg
new file mode 100644
index 00000000..3c06b2f1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_4_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_4_13_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_4_13_0.msg
new file mode 100644
index 00000000..16259d58
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_4_13_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_4_15_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_4_15_0.msg
new file mode 100644
index 00000000..b8ca1d6a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_4_15_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_4_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_4_1_0.msg
new file mode 100644
index 00000000..77448395
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_4_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_4_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_4_3_0.msg
new file mode 100644
index 00000000..f34ed30c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_4_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_4_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_4_5_0.msg
new file mode 100644
index 00000000..3e17bec8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_4_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_4_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_4_7_0.msg
new file mode 100644
index 00000000..5b5f43cf
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_4_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_4_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_4_9_0.msg
new file mode 100644
index 00000000..0ef5e40f
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_4_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_5_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_5_10_0.msg
new file mode 100644
index 00000000..66e65c93
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_5_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_5_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_5_12_0.msg
new file mode 100644
index 00000000..7bcb4073
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_5_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_5_14_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_5_14_0.msg
new file mode 100644
index 00000000..5046f858
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_5_14_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_5_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_5_2_0.msg
new file mode 100644
index 00000000..80971d86
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_5_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_5_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_5_4_0.msg
new file mode 100644
index 00000000..c559a356
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_5_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_5_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_5_6_0.msg
new file mode 100644
index 00000000..e4f8436a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_5_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_5_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_5_8_0.msg
new file mode 100644
index 00000000..f57cf27a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_5_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_6_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_6_11_0.msg
new file mode 100644
index 00000000..4024006d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_6_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_6_13_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_6_13_0.msg
new file mode 100644
index 00000000..66cfae36
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_6_13_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_6_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_6_1_0.msg
new file mode 100644
index 00000000..fd409c56
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_6_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_6_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_6_3_0.msg
new file mode 100644
index 00000000..2242a5fb
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_6_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_6_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_6_5_0.msg
new file mode 100644
index 00000000..679b3ed9
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_6_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_6_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_6_7_0.msg
new file mode 100644
index 00000000..7e17d9c1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_6_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_6_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_6_9_0.msg
new file mode 100644
index 00000000..d78dc717
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_6_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_7_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_7_10_0.msg
new file mode 100644
index 00000000..833a9b73
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_7_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_7_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_7_12_0.msg
new file mode 100644
index 00000000..dbd1ed48
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_7_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_7_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_7_2_0.msg
new file mode 100644
index 00000000..66a9a248
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_7_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_7_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_7_4_0.msg
new file mode 100644
index 00000000..c0ce8cfb
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_7_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_7_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_7_6_0.msg
new file mode 100644
index 00000000..37f7606d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_7_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_7_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_7_8_0.msg
new file mode 100644
index 00000000..906396d0
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_7_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_8_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_8_11_0.msg
new file mode 100644
index 00000000..802b11e3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_8_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_8_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_8_1_0.msg
new file mode 100644
index 00000000..11b21257
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_8_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_8_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_8_3_0.msg
new file mode 100644
index 00000000..6e29eebc
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_8_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_8_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_8_5_0.msg
new file mode 100644
index 00000000..c86727fd
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_8_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_8_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_8_7_0.msg
new file mode 100644
index 00000000..ce53b206
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_8_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_8_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_8_9_0.msg
new file mode 100644
index 00000000..3c875cde
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_8_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_9_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_9_10_0.msg
new file mode 100644
index 00000000..d6c67fb0
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_9_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_9_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_9_2_0.msg
new file mode 100644
index 00000000..49139b44
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_9_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_9_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_9_4_0.msg
new file mode 100644
index 00000000..587c2b91
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_9_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_9_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_9_6_0.msg
new file mode 100644
index 00000000..86cb5b58
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_9_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ar_9_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ar_9_8_0.msg
new file mode 100644
index 00000000..f449b905
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ar_9_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/B_-1_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/B_-1_1_0.msg
new file mode 100644
index 00000000..62414ff1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/B_-1_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/B_-1_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/B_-1_3_0.msg
new file mode 100644
index 00000000..c0975939
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/B_-1_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/B_-1_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/B_-1_5_0.msg
new file mode 100644
index 00000000..2af743e3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/B_-1_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/B_-1_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/B_-1_7_0.msg
new file mode 100644
index 00000000..1f532d48
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/B_-1_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/B_0_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/B_0_2_0.msg
new file mode 100644
index 00000000..8ecf0e7b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/B_0_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/B_0_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/B_0_4_0.msg
new file mode 100644
index 00000000..2c7d8f5b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/B_0_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/B_0_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/B_0_6_0.msg
new file mode 100644
index 00000000..3a066a82
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/B_0_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/B_1_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/B_1_1_0.msg
new file mode 100644
index 00000000..a6596c52
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/B_1_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/B_1_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/B_1_3_0.msg
new file mode 100644
index 00000000..8a942b51
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/B_1_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/B_1_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/B_1_5_0.msg
new file mode 100644
index 00000000..7b4cab9b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/B_1_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/B_2_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/B_2_2_0.msg
new file mode 100644
index 00000000..b095f914
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/B_2_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/B_2_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/B_2_4_0.msg
new file mode 100644
index 00000000..86ab7774
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/B_2_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/B_3_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/B_3_1_0.msg
new file mode 100644
index 00000000..d9038f4c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/B_3_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/B_3_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/B_3_3_0.msg
new file mode 100644
index 00000000..4aaf410a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/B_3_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/B_4_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/B_4_2_0.msg
new file mode 100644
index 00000000..45dedb20
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/B_4_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Be_-1_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Be_-1_2_0.msg
new file mode 100644
index 00000000..9acd3104
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Be_-1_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Be_-1_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Be_-1_4_0.msg
new file mode 100644
index 00000000..5ab0c811
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Be_-1_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Be_-1_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Be_-1_6_0.msg
new file mode 100644
index 00000000..c57bee64
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Be_-1_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Be_0_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Be_0_1_0.msg
new file mode 100644
index 00000000..87ec7c2f
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Be_0_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Be_0_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Be_0_3_0.msg
new file mode 100644
index 00000000..16c7df20
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Be_0_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Be_0_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Be_0_5_0.msg
new file mode 100644
index 00000000..a3d7e286
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Be_0_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Be_1_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Be_1_2_0.msg
new file mode 100644
index 00000000..679e1171
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Be_1_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Be_1_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Be_1_4_0.msg
new file mode 100644
index 00000000..81a0277d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Be_1_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Be_2_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Be_2_1_0.msg
new file mode 100644
index 00000000..2fde750c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Be_2_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Be_2_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Be_2_3_0.msg
new file mode 100644
index 00000000..9fd218f4
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Be_2_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Be_3_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Be_3_2_0.msg
new file mode 100644
index 00000000..817cd9fc
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Be_3_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/C_-1_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/C_-1_2_0.msg
new file mode 100644
index 00000000..f2ec6e79
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/C_-1_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/C_-1_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/C_-1_4_0.msg
new file mode 100644
index 00000000..c28a0f32
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/C_-1_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/C_-1_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/C_-1_6_0.msg
new file mode 100644
index 00000000..490e4ee1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/C_-1_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/C_-1_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/C_-1_8_0.msg
new file mode 100644
index 00000000..d0ce6b87
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/C_-1_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/C_0_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/C_0_1_0.msg
new file mode 100644
index 00000000..c25904cc
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/C_0_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/C_0_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/C_0_3_0.msg
new file mode 100644
index 00000000..d1ac4879
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/C_0_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/C_0_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/C_0_5_0.msg
new file mode 100644
index 00000000..f9b9735e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/C_0_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/C_0_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/C_0_7_0.msg
new file mode 100644
index 00000000..c99dcde1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/C_0_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/C_1_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/C_1_2_0.msg
new file mode 100644
index 00000000..9a6f2921
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/C_1_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/C_1_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/C_1_4_0.msg
new file mode 100644
index 00000000..68158fbd
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/C_1_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/C_1_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/C_1_6_0.msg
new file mode 100644
index 00000000..815353bd
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/C_1_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/C_2_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/C_2_1_0.msg
new file mode 100644
index 00000000..22c07615
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/C_2_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/C_2_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/C_2_3_0.msg
new file mode 100644
index 00000000..1378db50
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/C_2_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/C_2_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/C_2_5_0.msg
new file mode 100644
index 00000000..9d681d4b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/C_2_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/C_3_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/C_3_2_0.msg
new file mode 100644
index 00000000..07093538
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/C_3_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/C_3_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/C_3_4_0.msg
new file mode 100644
index 00000000..3196f2b9
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/C_3_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/C_4_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/C_4_1_0.msg
new file mode 100644
index 00000000..b563f2c0
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/C_4_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/C_4_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/C_4_3_0.msg
new file mode 100644
index 00000000..dcbe1417
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/C_4_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/C_5_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/C_5_2_0.msg
new file mode 100644
index 00000000..521976ae
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/C_5_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_11_0.msg
new file mode 100644
index 00000000..bb74466a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_13_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_13_0.msg
new file mode 100644
index 00000000..ceb72f98
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_13_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_15_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_15_0.msg
new file mode 100644
index 00000000..137f4b2d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_15_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_17_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_17_0.msg
new file mode 100644
index 00000000..315bbe61
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_17_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_19_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_19_0.msg
new file mode 100644
index 00000000..939cef51
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_19_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_1_0.msg
new file mode 100644
index 00000000..7a03e6f8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_3_0.msg
new file mode 100644
index 00000000..81762c62
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_5_0.msg
new file mode 100644
index 00000000..399d812e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_7_0.msg
new file mode 100644
index 00000000..dd6ee450
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_9_0.msg
new file mode 100644
index 00000000..acf564d7
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_-1_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_0_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_0_10_0.msg
new file mode 100644
index 00000000..d9284237
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_0_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_0_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_0_12_0.msg
new file mode 100644
index 00000000..a60584cf
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_0_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_0_14_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_0_14_0.msg
new file mode 100644
index 00000000..73b12913
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_0_14_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_0_16_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_0_16_0.msg
new file mode 100644
index 00000000..f45bc370
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_0_16_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_0_18_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_0_18_0.msg
new file mode 100644
index 00000000..99919d8c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_0_18_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_0_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_0_2_0.msg
new file mode 100644
index 00000000..313c913e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_0_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_0_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_0_4_0.msg
new file mode 100644
index 00000000..af3c2c94
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_0_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_0_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_0_6_0.msg
new file mode 100644
index 00000000..56297330
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_0_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_0_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_0_8_0.msg
new file mode 100644
index 00000000..b01ebc7f
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_0_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_10_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_10_2_0.msg
new file mode 100644
index 00000000..7adfd860
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_10_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_10_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_10_4_0.msg
new file mode 100644
index 00000000..18073747
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_10_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_10_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_10_6_0.msg
new file mode 100644
index 00000000..159b2afb
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_10_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_10_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_10_8_0.msg
new file mode 100644
index 00000000..b7905c37
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_10_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_11_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_11_1_0.msg
new file mode 100644
index 00000000..d91b28be
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_11_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_11_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_11_3_0.msg
new file mode 100644
index 00000000..9f65fb3e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_11_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_11_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_11_5_0.msg
new file mode 100644
index 00000000..43f574b3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_11_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_11_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_11_7_0.msg
new file mode 100644
index 00000000..82932be0
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_11_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_12_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_12_2_0.msg
new file mode 100644
index 00000000..7e3e75e3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_12_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_12_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_12_4_0.msg
new file mode 100644
index 00000000..abe74476
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_12_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_12_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_12_6_0.msg
new file mode 100644
index 00000000..307fe54b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_12_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_13_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_13_1_0.msg
new file mode 100644
index 00000000..46f8a038
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_13_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_13_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_13_3_0.msg
new file mode 100644
index 00000000..d74bf60f
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_13_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_13_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_13_5_0.msg
new file mode 100644
index 00000000..c35a2c5a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_13_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_14_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_14_2_0.msg
new file mode 100644
index 00000000..dd4a5c07
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_14_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_14_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_14_4_0.msg
new file mode 100644
index 00000000..f2d6a461
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_14_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_15_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_15_1_0.msg
new file mode 100644
index 00000000..8ea3c493
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_15_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_15_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_15_3_0.msg
new file mode 100644
index 00000000..ec834975
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_15_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_16_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_16_2_0.msg
new file mode 100644
index 00000000..1d285061
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_16_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_1_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_1_11_0.msg
new file mode 100644
index 00000000..331659a1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_1_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_1_13_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_1_13_0.msg
new file mode 100644
index 00000000..20a119a8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_1_13_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_1_15_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_1_15_0.msg
new file mode 100644
index 00000000..225f557a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_1_15_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_1_17_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_1_17_0.msg
new file mode 100644
index 00000000..45e1c5f2
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_1_17_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_1_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_1_1_0.msg
new file mode 100644
index 00000000..81960050
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_1_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_1_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_1_3_0.msg
new file mode 100644
index 00000000..329ad517
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_1_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_1_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_1_5_0.msg
new file mode 100644
index 00000000..418a0082
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_1_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_1_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_1_7_0.msg
new file mode 100644
index 00000000..9e9f176f
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_1_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_1_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_1_9_0.msg
new file mode 100644
index 00000000..732449aa
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_1_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_2_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_2_10_0.msg
new file mode 100644
index 00000000..86277657
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_2_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_2_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_2_12_0.msg
new file mode 100644
index 00000000..3aec4aa5
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_2_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_2_14_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_2_14_0.msg
new file mode 100644
index 00000000..c9a73df5
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_2_14_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_2_16_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_2_16_0.msg
new file mode 100644
index 00000000..05f6374a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_2_16_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_2_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_2_2_0.msg
new file mode 100644
index 00000000..0da824f0
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_2_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_2_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_2_4_0.msg
new file mode 100644
index 00000000..30fcaefe
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_2_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_2_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_2_6_0.msg
new file mode 100644
index 00000000..ea97e578
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_2_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_2_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_2_8_0.msg
new file mode 100644
index 00000000..b2d6def6
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_2_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_3_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_3_11_0.msg
new file mode 100644
index 00000000..0c064067
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_3_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_3_13_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_3_13_0.msg
new file mode 100644
index 00000000..8d015ac7
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_3_13_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_3_15_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_3_15_0.msg
new file mode 100644
index 00000000..0cdd1228
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_3_15_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_3_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_3_1_0.msg
new file mode 100644
index 00000000..299137d3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_3_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_3_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_3_3_0.msg
new file mode 100644
index 00000000..d67f4735
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_3_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_3_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_3_5_0.msg
new file mode 100644
index 00000000..b6763ef1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_3_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_3_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_3_7_0.msg
new file mode 100644
index 00000000..1f741766
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_3_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_3_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_3_9_0.msg
new file mode 100644
index 00000000..b05f23b6
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_3_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_4_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_4_10_0.msg
new file mode 100644
index 00000000..e4bb5a84
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_4_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_4_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_4_12_0.msg
new file mode 100644
index 00000000..16680948
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_4_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_4_14_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_4_14_0.msg
new file mode 100644
index 00000000..2a6c8714
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_4_14_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_4_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_4_2_0.msg
new file mode 100644
index 00000000..2b656c43
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_4_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_4_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_4_4_0.msg
new file mode 100644
index 00000000..b621a0be
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_4_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_4_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_4_6_0.msg
new file mode 100644
index 00000000..24796af6
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_4_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_4_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_4_8_0.msg
new file mode 100644
index 00000000..ba4dbd9c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_4_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_5_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_5_11_0.msg
new file mode 100644
index 00000000..620b0d8a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_5_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_5_13_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_5_13_0.msg
new file mode 100644
index 00000000..26f4b366
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_5_13_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_5_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_5_1_0.msg
new file mode 100644
index 00000000..7679d181
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_5_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_5_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_5_3_0.msg
new file mode 100644
index 00000000..d1d61617
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_5_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_5_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_5_5_0.msg
new file mode 100644
index 00000000..fb318345
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_5_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_5_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_5_7_0.msg
new file mode 100644
index 00000000..6d978734
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_5_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_5_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_5_9_0.msg
new file mode 100644
index 00000000..02376ff1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_5_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_6_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_6_10_0.msg
new file mode 100644
index 00000000..8ce9e487
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_6_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_6_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_6_12_0.msg
new file mode 100644
index 00000000..6854cb7a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_6_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_6_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_6_2_0.msg
new file mode 100644
index 00000000..9031e4b0
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_6_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_6_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_6_4_0.msg
new file mode 100644
index 00000000..0a456c56
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_6_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_6_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_6_6_0.msg
new file mode 100644
index 00000000..06617b63
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_6_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_6_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_6_8_0.msg
new file mode 100644
index 00000000..ab9c3926
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_6_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_7_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_7_11_0.msg
new file mode 100644
index 00000000..8f9117b5
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_7_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_7_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_7_1_0.msg
new file mode 100644
index 00000000..f5eecd9c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_7_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_7_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_7_3_0.msg
new file mode 100644
index 00000000..920d44c0
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_7_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_7_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_7_5_0.msg
new file mode 100644
index 00000000..005c0402
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_7_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_7_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_7_7_0.msg
new file mode 100644
index 00000000..649bbd76
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_7_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_7_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_7_9_0.msg
new file mode 100644
index 00000000..d3d386dc
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_7_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_8_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_8_10_0.msg
new file mode 100644
index 00000000..4659e35e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_8_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_8_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_8_2_0.msg
new file mode 100644
index 00000000..eee3bcb3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_8_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_8_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_8_4_0.msg
new file mode 100644
index 00000000..02953b0a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_8_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_8_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_8_6_0.msg
new file mode 100644
index 00000000..45834592
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_8_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_8_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_8_8_0.msg
new file mode 100644
index 00000000..5b694a95
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_8_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_9_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_9_1_0.msg
new file mode 100644
index 00000000..3bd187b4
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_9_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_9_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_9_3_0.msg
new file mode 100644
index 00000000..1b5a8a21
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_9_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_9_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_9_5_0.msg
new file mode 100644
index 00000000..4ef919cc
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_9_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_9_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_9_7_0.msg
new file mode 100644
index 00000000..957d45d5
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_9_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Cl_9_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Cl_9_9_0.msg
new file mode 100644
index 00000000..d1ef8d2b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Cl_9_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_-1_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_-1_11_0.msg
new file mode 100644
index 00000000..695f8786
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_-1_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_-1_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_-1_1_0.msg
new file mode 100644
index 00000000..99aec4ae
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_-1_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_-1_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_-1_3_0.msg
new file mode 100644
index 00000000..3c607455
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_-1_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_-1_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_-1_5_0.msg
new file mode 100644
index 00000000..ea5deafd
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_-1_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_-1_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_-1_7_0.msg
new file mode 100644
index 00000000..64b18e46
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_-1_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_-1_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_-1_9_0.msg
new file mode 100644
index 00000000..bbc51858
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_-1_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_0_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_0_10_0.msg
new file mode 100644
index 00000000..e5ed5696
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_0_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_0_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_0_2_0.msg
new file mode 100644
index 00000000..eff3b401
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_0_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_0_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_0_4_0.msg
new file mode 100644
index 00000000..6ad99f1d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_0_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_0_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_0_6_0.msg
new file mode 100644
index 00000000..72c41521
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_0_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_0_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_0_8_0.msg
new file mode 100644
index 00000000..276d9194
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_0_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_1_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_1_1_0.msg
new file mode 100644
index 00000000..79e7524e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_1_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_1_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_1_3_0.msg
new file mode 100644
index 00000000..9a42db4b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_1_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_1_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_1_5_0.msg
new file mode 100644
index 00000000..8ddbe33b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_1_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_1_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_1_7_0.msg
new file mode 100644
index 00000000..f494e5d6
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_1_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_1_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_1_9_0.msg
new file mode 100644
index 00000000..205cb9b8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_1_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_2_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_2_2_0.msg
new file mode 100644
index 00000000..0ba6c6f0
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_2_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_2_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_2_4_0.msg
new file mode 100644
index 00000000..9e395058
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_2_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_2_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_2_6_0.msg
new file mode 100644
index 00000000..382e1096
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_2_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_2_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_2_8_0.msg
new file mode 100644
index 00000000..daec56b1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_2_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_3_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_3_1_0.msg
new file mode 100644
index 00000000..f8b2d0bf
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_3_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_3_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_3_3_0.msg
new file mode 100644
index 00000000..46c54d30
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_3_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_3_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_3_5_0.msg
new file mode 100644
index 00000000..4658dd20
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_3_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_3_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_3_7_0.msg
new file mode 100644
index 00000000..e141652a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_3_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_4_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_4_2_0.msg
new file mode 100644
index 00000000..5b385705
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_4_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_4_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_4_4_0.msg
new file mode 100644
index 00000000..f67cab36
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_4_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_4_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_4_6_0.msg
new file mode 100644
index 00000000..372dc91f
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_4_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_5_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_5_1_0.msg
new file mode 100644
index 00000000..cd3452b4
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_5_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_5_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_5_3_0.msg
new file mode 100644
index 00000000..62a674e1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_5_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_5_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_5_5_0.msg
new file mode 100644
index 00000000..e1f6f1f6
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_5_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_6_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_6_2_0.msg
new file mode 100644
index 00000000..4e1e4e3d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_6_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_6_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_6_4_0.msg
new file mode 100644
index 00000000..6f7f98db
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_6_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_7_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_7_1_0.msg
new file mode 100644
index 00000000..a95a5701
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_7_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_7_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_7_3_0.msg
new file mode 100644
index 00000000..0ab14074
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_7_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/F_8_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/F_8_2_0.msg
new file mode 100644
index 00000000..d44048c7
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/F_8_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/H_-1_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/H_-1_1_0.msg
new file mode 100644
index 00000000..a9fa6889
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/H_-1_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/H_-1_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/H_-1_3_0.msg
new file mode 100644
index 00000000..9ad7480c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/H_-1_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/H_0_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/H_0_2_0.msg
new file mode 100644
index 00000000..1f3a556b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/H_0_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/He_-1_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/He_-1_2_0.msg
new file mode 100644
index 00000000..60ffa104
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/He_-1_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/He_-1_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/He_-1_4_0.msg
new file mode 100644
index 00000000..97c81da3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/He_-1_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/He_0_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/He_0_1_0.msg
new file mode 100644
index 00000000..d0a943f3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/He_0_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/He_0_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/He_0_3_0.msg
new file mode 100644
index 00000000..19e092e3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/He_0_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/He_1_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/He_1_2_0.msg
new file mode 100644
index 00000000..d5c93b3c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/He_1_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Li_-1_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Li_-1_1_0.msg
new file mode 100644
index 00000000..0d8d23a3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Li_-1_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Li_-1_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Li_-1_3_0.msg
new file mode 100644
index 00000000..3477cfea
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Li_-1_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Li_-1_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Li_-1_5_0.msg
new file mode 100644
index 00000000..d5914b5e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Li_-1_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Li_0_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Li_0_2_0.msg
new file mode 100644
index 00000000..64f62301
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Li_0_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Li_0_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Li_0_4_0.msg
new file mode 100644
index 00000000..af303ec7
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Li_0_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Li_1_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Li_1_1_0.msg
new file mode 100644
index 00000000..49c0fb83
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Li_1_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Li_1_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Li_1_3_0.msg
new file mode 100644
index 00000000..ecb2df75
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Li_1_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Li_2_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Li_2_2_0.msg
new file mode 100644
index 00000000..acc5643a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Li_2_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_-1_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_-1_10_0.msg
new file mode 100644
index 00000000..c6b9d244
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_-1_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_-1_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_-1_12_0.msg
new file mode 100644
index 00000000..08008a9b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_-1_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_-1_14_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_-1_14_0.msg
new file mode 100644
index 00000000..54897a58
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_-1_14_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_-1_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_-1_2_0.msg
new file mode 100644
index 00000000..3a4e5704
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_-1_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_-1_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_-1_4_0.msg
new file mode 100644
index 00000000..e734d1e8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_-1_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_-1_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_-1_6_0.msg
new file mode 100644
index 00000000..5d822104
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_-1_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_-1_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_-1_8_0.msg
new file mode 100644
index 00000000..7e5a7651
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_-1_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_0_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_0_11_0.msg
new file mode 100644
index 00000000..2ed38a01
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_0_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_0_13_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_0_13_0.msg
new file mode 100644
index 00000000..20aee979
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_0_13_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_0_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_0_1_0.msg
new file mode 100644
index 00000000..0773f592
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_0_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_0_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_0_3_0.msg
new file mode 100644
index 00000000..7120ad88
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_0_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_0_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_0_5_0.msg
new file mode 100644
index 00000000..86f65a56
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_0_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_0_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_0_7_0.msg
new file mode 100644
index 00000000..26c3f8ed
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_0_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_0_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_0_9_0.msg
new file mode 100644
index 00000000..8b0d8bf2
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_0_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_10_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_10_1_0.msg
new file mode 100644
index 00000000..91b8ff7d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_10_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_10_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_10_3_0.msg
new file mode 100644
index 00000000..6ea351a7
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_10_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_11_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_11_2_0.msg
new file mode 100644
index 00000000..293dec8d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_11_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_1_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_1_10_0.msg
new file mode 100644
index 00000000..3c2a1281
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_1_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_1_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_1_12_0.msg
new file mode 100644
index 00000000..8121482c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_1_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_1_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_1_2_0.msg
new file mode 100644
index 00000000..7b7d65e8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_1_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_1_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_1_4_0.msg
new file mode 100644
index 00000000..07939101
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_1_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_1_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_1_6_0.msg
new file mode 100644
index 00000000..677b5a5e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_1_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_1_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_1_8_0.msg
new file mode 100644
index 00000000..c15e7ad7
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_1_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_2_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_2_11_0.msg
new file mode 100644
index 00000000..a4c03db5
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_2_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_2_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_2_1_0.msg
new file mode 100644
index 00000000..dd9a714f
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_2_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_2_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_2_3_0.msg
new file mode 100644
index 00000000..4fdb1f57
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_2_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_2_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_2_5_0.msg
new file mode 100644
index 00000000..af45f131
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_2_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_2_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_2_7_0.msg
new file mode 100644
index 00000000..2ee0b1fb
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_2_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_2_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_2_9_0.msg
new file mode 100644
index 00000000..101fbdaa
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_2_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_3_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_3_10_0.msg
new file mode 100644
index 00000000..a47be12e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_3_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_3_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_3_2_0.msg
new file mode 100644
index 00000000..4473d53a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_3_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_3_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_3_4_0.msg
new file mode 100644
index 00000000..daf8e2a2
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_3_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_3_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_3_6_0.msg
new file mode 100644
index 00000000..7e5c4076
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_3_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_3_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_3_8_0.msg
new file mode 100644
index 00000000..3e26fc5f
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_3_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_4_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_4_1_0.msg
new file mode 100644
index 00000000..e05bd4b8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_4_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_4_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_4_3_0.msg
new file mode 100644
index 00000000..a488ed69
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_4_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_4_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_4_5_0.msg
new file mode 100644
index 00000000..20d79f77
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_4_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_4_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_4_7_0.msg
new file mode 100644
index 00000000..4f0a2603
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_4_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_4_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_4_9_0.msg
new file mode 100644
index 00000000..e74c18b6
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_4_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_5_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_5_2_0.msg
new file mode 100644
index 00000000..e443fc59
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_5_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_5_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_5_4_0.msg
new file mode 100644
index 00000000..810d36ca
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_5_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_5_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_5_6_0.msg
new file mode 100644
index 00000000..6a73bc87
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_5_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_5_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_5_8_0.msg
new file mode 100644
index 00000000..c2cab7cb
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_5_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_6_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_6_1_0.msg
new file mode 100644
index 00000000..d5efe0e8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_6_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_6_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_6_3_0.msg
new file mode 100644
index 00000000..7e17ce08
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_6_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_6_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_6_5_0.msg
new file mode 100644
index 00000000..03c60b35
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_6_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_6_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_6_7_0.msg
new file mode 100644
index 00000000..d3ee9145
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_6_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_7_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_7_2_0.msg
new file mode 100644
index 00000000..4b479bcb
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_7_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_7_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_7_4_0.msg
new file mode 100644
index 00000000..8fd82df3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_7_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_7_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_7_6_0.msg
new file mode 100644
index 00000000..1d40f98d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_7_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_8_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_8_1_0.msg
new file mode 100644
index 00000000..1322a2e6
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_8_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_8_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_8_3_0.msg
new file mode 100644
index 00000000..dfef4977
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_8_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_8_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_8_5_0.msg
new file mode 100644
index 00000000..5fb5932a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_8_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_9_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_9_2_0.msg
new file mode 100644
index 00000000..073819b6
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_9_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Mg_9_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Mg_9_4_0.msg
new file mode 100644
index 00000000..92254366
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Mg_9_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_-1_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_-1_1_0.msg
new file mode 100644
index 00000000..bb14eaeb
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_-1_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_-1_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_-1_3_0.msg
new file mode 100644
index 00000000..91b3ffad
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_-1_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_-1_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_-1_5_0.msg
new file mode 100644
index 00000000..306a8391
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_-1_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_-1_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_-1_7_0.msg
new file mode 100644
index 00000000..9445974e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_-1_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_-1_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_-1_9_0.msg
new file mode 100644
index 00000000..8526d1af
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_-1_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_0_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_0_2_0.msg
new file mode 100644
index 00000000..93e66b51
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_0_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_0_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_0_4_0.msg
new file mode 100644
index 00000000..301d91e6
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_0_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_0_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_0_6_0.msg
new file mode 100644
index 00000000..d8e8f465
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_0_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_0_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_0_8_0.msg
new file mode 100644
index 00000000..d88560ef
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_0_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_1_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_1_1_0.msg
new file mode 100644
index 00000000..39e79fe5
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_1_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_1_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_1_3_0.msg
new file mode 100644
index 00000000..9208e0b8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_1_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_1_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_1_5_0.msg
new file mode 100644
index 00000000..df30741a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_1_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_1_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_1_7_0.msg
new file mode 100644
index 00000000..dcc03868
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_1_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_2_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_2_2_0.msg
new file mode 100644
index 00000000..af810636
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_2_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_2_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_2_4_0.msg
new file mode 100644
index 00000000..9a238565
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_2_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_2_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_2_6_0.msg
new file mode 100644
index 00000000..d67bdb78
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_2_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_3_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_3_1_0.msg
new file mode 100644
index 00000000..a19681be
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_3_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_3_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_3_3_0.msg
new file mode 100644
index 00000000..7a4be978
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_3_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_3_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_3_5_0.msg
new file mode 100644
index 00000000..0d102b72
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_3_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_4_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_4_2_0.msg
new file mode 100644
index 00000000..6cfaf7c1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_4_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_4_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_4_4_0.msg
new file mode 100644
index 00000000..71690243
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_4_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_5_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_5_1_0.msg
new file mode 100644
index 00000000..2e242a62
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_5_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_5_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_5_3_0.msg
new file mode 100644
index 00000000..956600e4
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_5_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/N_6_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/N_6_2_0.msg
new file mode 100644
index 00000000..e977b40b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/N_6_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_-1_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_-1_11_0.msg
new file mode 100644
index 00000000..a2db52e5
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_-1_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_-1_13_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_-1_13_0.msg
new file mode 100644
index 00000000..a5922a06
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_-1_13_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_-1_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_-1_1_0.msg
new file mode 100644
index 00000000..da00ab38
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_-1_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_-1_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_-1_3_0.msg
new file mode 100644
index 00000000..48da4b61
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_-1_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_-1_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_-1_5_0.msg
new file mode 100644
index 00000000..afd8f296
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_-1_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_-1_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_-1_7_0.msg
new file mode 100644
index 00000000..462603d0
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_-1_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_-1_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_-1_9_0.msg
new file mode 100644
index 00000000..c740e1ca
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_-1_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_0_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_0_10_0.msg
new file mode 100644
index 00000000..55a65624
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_0_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_0_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_0_12_0.msg
new file mode 100644
index 00000000..d01dca0a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_0_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_0_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_0_2_0.msg
new file mode 100644
index 00000000..4c630305
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_0_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_0_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_0_4_0.msg
new file mode 100644
index 00000000..50fd42a6
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_0_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_0_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_0_6_0.msg
new file mode 100644
index 00000000..b8b29dab
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_0_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_0_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_0_8_0.msg
new file mode 100644
index 00000000..cd860a97
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_0_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_10_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_10_2_0.msg
new file mode 100644
index 00000000..4d5133fc
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_10_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_1_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_1_11_0.msg
new file mode 100644
index 00000000..9ffd179f
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_1_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_1_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_1_1_0.msg
new file mode 100644
index 00000000..bb8f1398
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_1_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_1_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_1_3_0.msg
new file mode 100644
index 00000000..c7dbd265
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_1_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_1_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_1_5_0.msg
new file mode 100644
index 00000000..66f77f69
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_1_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_1_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_1_7_0.msg
new file mode 100644
index 00000000..a40f5ebd
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_1_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_1_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_1_9_0.msg
new file mode 100644
index 00000000..42e9972d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_1_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_2_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_2_10_0.msg
new file mode 100644
index 00000000..f57223ba
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_2_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_2_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_2_2_0.msg
new file mode 100644
index 00000000..39f9687b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_2_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_2_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_2_4_0.msg
new file mode 100644
index 00000000..feba7bf1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_2_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_2_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_2_6_0.msg
new file mode 100644
index 00000000..fb96ffca
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_2_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_2_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_2_8_0.msg
new file mode 100644
index 00000000..86e811c1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_2_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_3_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_3_1_0.msg
new file mode 100644
index 00000000..dbfc367a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_3_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_3_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_3_3_0.msg
new file mode 100644
index 00000000..5095c011
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_3_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_3_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_3_5_0.msg
new file mode 100644
index 00000000..07950a9f
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_3_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_3_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_3_7_0.msg
new file mode 100644
index 00000000..d4fa3637
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_3_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_3_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_3_9_0.msg
new file mode 100644
index 00000000..cf4922af
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_3_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_4_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_4_2_0.msg
new file mode 100644
index 00000000..7df9faa3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_4_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_4_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_4_4_0.msg
new file mode 100644
index 00000000..c339ffa4
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_4_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_4_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_4_6_0.msg
new file mode 100644
index 00000000..8591456e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_4_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_4_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_4_8_0.msg
new file mode 100644
index 00000000..66129830
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_4_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_5_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_5_1_0.msg
new file mode 100644
index 00000000..96171aa3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_5_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_5_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_5_3_0.msg
new file mode 100644
index 00000000..8d420d44
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_5_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_5_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_5_5_0.msg
new file mode 100644
index 00000000..216acb0f
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_5_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_5_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_5_7_0.msg
new file mode 100644
index 00000000..ba1cd80d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_5_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_6_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_6_2_0.msg
new file mode 100644
index 00000000..cbecc29d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_6_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_6_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_6_4_0.msg
new file mode 100644
index 00000000..99b55e52
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_6_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_6_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_6_6_0.msg
new file mode 100644
index 00000000..0067a983
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_6_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_7_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_7_1_0.msg
new file mode 100644
index 00000000..c627130d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_7_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_7_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_7_3_0.msg
new file mode 100644
index 00000000..be7f8d17
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_7_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_7_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_7_5_0.msg
new file mode 100644
index 00000000..3c24f0d7
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_7_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_8_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_8_2_0.msg
new file mode 100644
index 00000000..34c68c95
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_8_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_8_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_8_4_0.msg
new file mode 100644
index 00000000..2fe95a12
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_8_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_9_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_9_1_0.msg
new file mode 100644
index 00000000..c3ccc4e2
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_9_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Na_9_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Na_9_3_0.msg
new file mode 100644
index 00000000..ebb8b8c9
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Na_9_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_-1_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_-1_10_0.msg
new file mode 100644
index 00000000..6c2428fc
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_-1_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_-1_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_-1_12_0.msg
new file mode 100644
index 00000000..2352a202
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_-1_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_-1_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_-1_2_0.msg
new file mode 100644
index 00000000..151284c2
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_-1_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_-1_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_-1_4_0.msg
new file mode 100644
index 00000000..29a08291
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_-1_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_-1_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_-1_6_0.msg
new file mode 100644
index 00000000..9242a933
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_-1_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_-1_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_-1_8_0.msg
new file mode 100644
index 00000000..3bc44d2d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_-1_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_0_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_0_11_0.msg
new file mode 100644
index 00000000..d57d5b17
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_0_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_0_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_0_1_0.msg
new file mode 100644
index 00000000..fbabcabe
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_0_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_0_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_0_3_0.msg
new file mode 100644
index 00000000..2bded561
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_0_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_0_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_0_5_0.msg
new file mode 100644
index 00000000..717d076d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_0_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_0_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_0_7_0.msg
new file mode 100644
index 00000000..1001d3be
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_0_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_0_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_0_9_0.msg
new file mode 100644
index 00000000..f9359fa8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_0_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_1_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_1_10_0.msg
new file mode 100644
index 00000000..39356daf
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_1_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_1_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_1_2_0.msg
new file mode 100644
index 00000000..53d6d428
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_1_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_1_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_1_4_0.msg
new file mode 100644
index 00000000..7e931564
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_1_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_1_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_1_6_0.msg
new file mode 100644
index 00000000..b00efe0b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_1_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_1_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_1_8_0.msg
new file mode 100644
index 00000000..781a17e2
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_1_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_2_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_2_1_0.msg
new file mode 100644
index 00000000..de3f5098
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_2_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_2_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_2_3_0.msg
new file mode 100644
index 00000000..1de87b65
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_2_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_2_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_2_5_0.msg
new file mode 100644
index 00000000..4576eb18
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_2_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_2_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_2_7_0.msg
new file mode 100644
index 00000000..7e8a7959
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_2_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_2_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_2_9_0.msg
new file mode 100644
index 00000000..e9cdd49e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_2_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_3_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_3_2_0.msg
new file mode 100644
index 00000000..ce76b6d9
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_3_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_3_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_3_4_0.msg
new file mode 100644
index 00000000..3f1c4c57
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_3_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_3_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_3_6_0.msg
new file mode 100644
index 00000000..2c67fda9
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_3_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_3_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_3_8_0.msg
new file mode 100644
index 00000000..7a1c0b9c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_3_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_4_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_4_1_0.msg
new file mode 100644
index 00000000..6e8b0757
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_4_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_4_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_4_3_0.msg
new file mode 100644
index 00000000..09681a2d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_4_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_4_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_4_5_0.msg
new file mode 100644
index 00000000..f3b88df7
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_4_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_4_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_4_7_0.msg
new file mode 100644
index 00000000..30ba41da
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_4_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_5_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_5_2_0.msg
new file mode 100644
index 00000000..fafd4052
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_5_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_5_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_5_4_0.msg
new file mode 100644
index 00000000..5b06ed0c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_5_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_5_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_5_6_0.msg
new file mode 100644
index 00000000..1e686742
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_5_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_6_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_6_1_0.msg
new file mode 100644
index 00000000..cc09075f
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_6_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_6_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_6_3_0.msg
new file mode 100644
index 00000000..403696bd
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_6_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_6_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_6_5_0.msg
new file mode 100644
index 00000000..7dbe5c04
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_6_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_7_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_7_2_0.msg
new file mode 100644
index 00000000..7c65b9a1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_7_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_7_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_7_4_0.msg
new file mode 100644
index 00000000..40c90e73
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_7_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_8_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_8_1_0.msg
new file mode 100644
index 00000000..a1d47862
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_8_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_8_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_8_3_0.msg
new file mode 100644
index 00000000..10b9f380
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_8_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Ne_9_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Ne_9_2_0.msg
new file mode 100644
index 00000000..1caec24c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Ne_9_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_-1_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_-1_10_0.msg
new file mode 100644
index 00000000..b668818e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_-1_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_-1_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_-1_2_0.msg
new file mode 100644
index 00000000..0b788c44
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_-1_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_-1_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_-1_4_0.msg
new file mode 100644
index 00000000..38147900
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_-1_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_-1_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_-1_6_0.msg
new file mode 100644
index 00000000..a7b9550b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_-1_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_-1_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_-1_8_0.msg
new file mode 100644
index 00000000..0b9201b6
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_-1_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_0_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_0_1_0.msg
new file mode 100644
index 00000000..7bac6a24
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_0_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_0_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_0_3_0.msg
new file mode 100644
index 00000000..e038e0a1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_0_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_0_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_0_5_0.msg
new file mode 100644
index 00000000..78a14565
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_0_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_0_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_0_7_0.msg
new file mode 100644
index 00000000..ebcd27a5
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_0_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_0_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_0_9_0.msg
new file mode 100644
index 00000000..1c3b434e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_0_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_1_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_1_2_0.msg
new file mode 100644
index 00000000..55d71244
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_1_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_1_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_1_4_0.msg
new file mode 100644
index 00000000..56d254f2
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_1_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_1_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_1_6_0.msg
new file mode 100644
index 00000000..670fbc7b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_1_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_1_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_1_8_0.msg
new file mode 100644
index 00000000..3a5ec7f3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_1_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_2_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_2_1_0.msg
new file mode 100644
index 00000000..57e49af6
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_2_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_2_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_2_3_0.msg
new file mode 100644
index 00000000..2775bca0
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_2_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_2_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_2_5_0.msg
new file mode 100644
index 00000000..9f2565ef
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_2_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_2_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_2_7_0.msg
new file mode 100644
index 00000000..7150ad78
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_2_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_3_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_3_2_0.msg
new file mode 100644
index 00000000..639e7fc2
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_3_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_3_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_3_4_0.msg
new file mode 100644
index 00000000..f1146853
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_3_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_3_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_3_6_0.msg
new file mode 100644
index 00000000..b38f9f18
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_3_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_4_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_4_1_0.msg
new file mode 100644
index 00000000..14bef6bf
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_4_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_4_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_4_3_0.msg
new file mode 100644
index 00000000..9c567530
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_4_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_4_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_4_5_0.msg
new file mode 100644
index 00000000..4497aa40
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_4_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_5_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_5_2_0.msg
new file mode 100644
index 00000000..f26f90ed
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_5_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_5_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_5_4_0.msg
new file mode 100644
index 00000000..09acb49d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_5_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_6_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_6_1_0.msg
new file mode 100644
index 00000000..e026c705
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_6_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_6_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_6_3_0.msg
new file mode 100644
index 00000000..1563ef0b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_6_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/O_7_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/O_7_2_0.msg
new file mode 100644
index 00000000..7948b5e0
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/O_7_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_-1_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_-1_11_0.msg
new file mode 100644
index 00000000..6b02476d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_-1_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_-1_13_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_-1_13_0.msg
new file mode 100644
index 00000000..612d0baf
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_-1_13_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_-1_15_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_-1_15_0.msg
new file mode 100644
index 00000000..b1a62f53
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_-1_15_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_-1_17_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_-1_17_0.msg
new file mode 100644
index 00000000..eeef0ba3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_-1_17_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_-1_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_-1_1_0.msg
new file mode 100644
index 00000000..24b326d4
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_-1_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_-1_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_-1_3_0.msg
new file mode 100644
index 00000000..8a569fee
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_-1_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_-1_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_-1_5_0.msg
new file mode 100644
index 00000000..eb990c91
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_-1_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_-1_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_-1_7_0.msg
new file mode 100644
index 00000000..2577df74
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_-1_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_-1_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_-1_9_0.msg
new file mode 100644
index 00000000..ea37de33
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_-1_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_0_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_0_10_0.msg
new file mode 100644
index 00000000..ba3406fe
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_0_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_0_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_0_12_0.msg
new file mode 100644
index 00000000..a26cc5d6
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_0_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_0_14_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_0_14_0.msg
new file mode 100644
index 00000000..fa97d223
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_0_14_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_0_16_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_0_16_0.msg
new file mode 100644
index 00000000..62abb2d7
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_0_16_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_0_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_0_2_0.msg
new file mode 100644
index 00000000..b3cc4111
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_0_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_0_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_0_4_0.msg
new file mode 100644
index 00000000..400683d1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_0_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_0_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_0_6_0.msg
new file mode 100644
index 00000000..e0ecfcff
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_0_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_0_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_0_8_0.msg
new file mode 100644
index 00000000..652d73b9
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_0_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_10_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_10_2_0.msg
new file mode 100644
index 00000000..b934c40c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_10_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_10_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_10_4_0.msg
new file mode 100644
index 00000000..6d025b68
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_10_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_10_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_10_6_0.msg
new file mode 100644
index 00000000..96d52e93
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_10_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_11_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_11_1_0.msg
new file mode 100644
index 00000000..cd7164d0
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_11_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_11_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_11_3_0.msg
new file mode 100644
index 00000000..87e8430a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_11_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_11_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_11_5_0.msg
new file mode 100644
index 00000000..bd2034f8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_11_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_12_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_12_2_0.msg
new file mode 100644
index 00000000..9d848204
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_12_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_12_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_12_4_0.msg
new file mode 100644
index 00000000..a08ce8f6
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_12_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_13_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_13_1_0.msg
new file mode 100644
index 00000000..08d4cafa
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_13_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_13_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_13_3_0.msg
new file mode 100644
index 00000000..a05495aa
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_13_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_14_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_14_2_0.msg
new file mode 100644
index 00000000..54880568
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_14_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_1_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_1_11_0.msg
new file mode 100644
index 00000000..afdc4768
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_1_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_1_13_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_1_13_0.msg
new file mode 100644
index 00000000..141762d8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_1_13_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_1_15_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_1_15_0.msg
new file mode 100644
index 00000000..21834cfd
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_1_15_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_1_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_1_1_0.msg
new file mode 100644
index 00000000..b7905cbb
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_1_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_1_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_1_3_0.msg
new file mode 100644
index 00000000..10b833c8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_1_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_1_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_1_5_0.msg
new file mode 100644
index 00000000..51787a19
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_1_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_1_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_1_7_0.msg
new file mode 100644
index 00000000..d7f263cb
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_1_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_1_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_1_9_0.msg
new file mode 100644
index 00000000..3564d9ab
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_1_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_2_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_2_10_0.msg
new file mode 100644
index 00000000..614d71db
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_2_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_2_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_2_12_0.msg
new file mode 100644
index 00000000..f2feae0e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_2_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_2_14_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_2_14_0.msg
new file mode 100644
index 00000000..e0563cc9
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_2_14_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_2_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_2_2_0.msg
new file mode 100644
index 00000000..e3bad5d6
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_2_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_2_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_2_4_0.msg
new file mode 100644
index 00000000..4a1c4f4d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_2_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_2_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_2_6_0.msg
new file mode 100644
index 00000000..2f62835c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_2_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_2_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_2_8_0.msg
new file mode 100644
index 00000000..25e66b75
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_2_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_3_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_3_11_0.msg
new file mode 100644
index 00000000..39e57b3e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_3_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_3_13_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_3_13_0.msg
new file mode 100644
index 00000000..2501a1bc
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_3_13_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_3_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_3_1_0.msg
new file mode 100644
index 00000000..bbdee45e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_3_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_3_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_3_3_0.msg
new file mode 100644
index 00000000..29480510
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_3_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_3_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_3_5_0.msg
new file mode 100644
index 00000000..fa92bd98
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_3_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_3_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_3_7_0.msg
new file mode 100644
index 00000000..8d0532e2
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_3_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_3_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_3_9_0.msg
new file mode 100644
index 00000000..3743e38a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_3_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_4_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_4_10_0.msg
new file mode 100644
index 00000000..b78125da
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_4_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_4_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_4_12_0.msg
new file mode 100644
index 00000000..78c91fe9
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_4_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_4_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_4_2_0.msg
new file mode 100644
index 00000000..e4d5b1cc
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_4_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_4_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_4_4_0.msg
new file mode 100644
index 00000000..7c101817
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_4_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_4_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_4_6_0.msg
new file mode 100644
index 00000000..c7dfc471
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_4_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_4_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_4_8_0.msg
new file mode 100644
index 00000000..f9575f54
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_4_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_5_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_5_11_0.msg
new file mode 100644
index 00000000..9d60a88c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_5_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_5_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_5_1_0.msg
new file mode 100644
index 00000000..7b64dadf
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_5_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_5_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_5_3_0.msg
new file mode 100644
index 00000000..d675de93
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_5_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_5_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_5_5_0.msg
new file mode 100644
index 00000000..0af06258
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_5_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_5_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_5_7_0.msg
new file mode 100644
index 00000000..c1589663
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_5_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_5_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_5_9_0.msg
new file mode 100644
index 00000000..68ba0740
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_5_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_6_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_6_10_0.msg
new file mode 100644
index 00000000..06fcf04d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_6_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_6_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_6_2_0.msg
new file mode 100644
index 00000000..459ce635
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_6_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_6_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_6_4_0.msg
new file mode 100644
index 00000000..3b654b83
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_6_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_6_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_6_6_0.msg
new file mode 100644
index 00000000..889c3142
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_6_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_6_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_6_8_0.msg
new file mode 100644
index 00000000..dd520fed
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_6_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_7_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_7_1_0.msg
new file mode 100644
index 00000000..73ade344
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_7_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_7_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_7_3_0.msg
new file mode 100644
index 00000000..27374ff8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_7_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_7_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_7_5_0.msg
new file mode 100644
index 00000000..63b3d00e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_7_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_7_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_7_7_0.msg
new file mode 100644
index 00000000..932beec3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_7_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_7_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_7_9_0.msg
new file mode 100644
index 00000000..5844ee40
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_7_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_8_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_8_2_0.msg
new file mode 100644
index 00000000..2fad0164
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_8_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_8_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_8_4_0.msg
new file mode 100644
index 00000000..e7decd6a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_8_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_8_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_8_6_0.msg
new file mode 100644
index 00000000..8c58f4c5
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_8_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_8_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_8_8_0.msg
new file mode 100644
index 00000000..72686ea9
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_8_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_9_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_9_1_0.msg
new file mode 100644
index 00000000..69937a50
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_9_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_9_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_9_3_0.msg
new file mode 100644
index 00000000..97b0d063
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_9_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_9_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_9_5_0.msg
new file mode 100644
index 00000000..9c584eb5
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_9_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/P_9_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/P_9_7_0.msg
new file mode 100644
index 00000000..36a03bd1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/P_9_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_-1_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_-1_10_0.msg
new file mode 100644
index 00000000..aa9d6f86
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_-1_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_-1_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_-1_12_0.msg
new file mode 100644
index 00000000..a4d851a0
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_-1_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_-1_14_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_-1_14_0.msg
new file mode 100644
index 00000000..c2881aab
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_-1_14_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_-1_16_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_-1_16_0.msg
new file mode 100644
index 00000000..c459583c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_-1_16_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_-1_18_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_-1_18_0.msg
new file mode 100644
index 00000000..fd7e8b18
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_-1_18_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_-1_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_-1_2_0.msg
new file mode 100644
index 00000000..cd952b19
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_-1_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_-1_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_-1_4_0.msg
new file mode 100644
index 00000000..1ede0ab3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_-1_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_-1_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_-1_6_0.msg
new file mode 100644
index 00000000..9cdfb7e5
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_-1_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_-1_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_-1_8_0.msg
new file mode 100644
index 00000000..39122527
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_-1_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_0_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_0_11_0.msg
new file mode 100644
index 00000000..90536771
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_0_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_0_13_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_0_13_0.msg
new file mode 100644
index 00000000..624cec58
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_0_13_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_0_15_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_0_15_0.msg
new file mode 100644
index 00000000..5ac8a28e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_0_15_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_0_17_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_0_17_0.msg
new file mode 100644
index 00000000..1945a486
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_0_17_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_0_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_0_1_0.msg
new file mode 100644
index 00000000..f25a0bd9
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_0_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_0_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_0_3_0.msg
new file mode 100644
index 00000000..a980079b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_0_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_0_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_0_5_0.msg
new file mode 100644
index 00000000..73d37e1d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_0_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_0_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_0_7_0.msg
new file mode 100644
index 00000000..329ebf54
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_0_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_0_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_0_9_0.msg
new file mode 100644
index 00000000..35e33131
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_0_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_10_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_10_1_0.msg
new file mode 100644
index 00000000..b90d1be3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_10_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_10_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_10_3_0.msg
new file mode 100644
index 00000000..a540b4a1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_10_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_10_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_10_5_0.msg
new file mode 100644
index 00000000..2da7e714
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_10_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_10_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_10_7_0.msg
new file mode 100644
index 00000000..6f7fa290
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_10_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_11_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_11_2_0.msg
new file mode 100644
index 00000000..fea60984
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_11_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_11_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_11_4_0.msg
new file mode 100644
index 00000000..1cdb23c2
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_11_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_11_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_11_6_0.msg
new file mode 100644
index 00000000..9e0cdd79
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_11_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_12_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_12_1_0.msg
new file mode 100644
index 00000000..d81e2edc
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_12_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_12_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_12_3_0.msg
new file mode 100644
index 00000000..20d8f211
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_12_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_12_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_12_5_0.msg
new file mode 100644
index 00000000..5a9502da
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_12_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_13_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_13_2_0.msg
new file mode 100644
index 00000000..b584cb69
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_13_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_13_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_13_4_0.msg
new file mode 100644
index 00000000..f2159410
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_13_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_14_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_14_1_0.msg
new file mode 100644
index 00000000..569f6878
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_14_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_14_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_14_3_0.msg
new file mode 100644
index 00000000..5cd68c8a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_14_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_15_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_15_2_0.msg
new file mode 100644
index 00000000..53477faf
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_15_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_1_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_1_10_0.msg
new file mode 100644
index 00000000..ec97bd1a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_1_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_1_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_1_12_0.msg
new file mode 100644
index 00000000..9f7a8c14
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_1_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_1_14_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_1_14_0.msg
new file mode 100644
index 00000000..2aa3c239
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_1_14_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_1_16_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_1_16_0.msg
new file mode 100644
index 00000000..280857d8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_1_16_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_1_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_1_2_0.msg
new file mode 100644
index 00000000..c517c760
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_1_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_1_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_1_4_0.msg
new file mode 100644
index 00000000..c7c91cf4
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_1_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_1_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_1_6_0.msg
new file mode 100644
index 00000000..302333b1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_1_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_1_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_1_8_0.msg
new file mode 100644
index 00000000..97de4595
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_1_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_2_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_2_11_0.msg
new file mode 100644
index 00000000..02f4dcf2
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_2_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_2_13_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_2_13_0.msg
new file mode 100644
index 00000000..83a89d6d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_2_13_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_2_15_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_2_15_0.msg
new file mode 100644
index 00000000..abe8c2b2
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_2_15_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_2_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_2_1_0.msg
new file mode 100644
index 00000000..7b07774e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_2_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_2_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_2_3_0.msg
new file mode 100644
index 00000000..d9189632
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_2_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_2_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_2_5_0.msg
new file mode 100644
index 00000000..d7382e31
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_2_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_2_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_2_7_0.msg
new file mode 100644
index 00000000..d5ff655b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_2_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_2_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_2_9_0.msg
new file mode 100644
index 00000000..43add35d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_2_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_3_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_3_10_0.msg
new file mode 100644
index 00000000..52d87e57
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_3_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_3_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_3_12_0.msg
new file mode 100644
index 00000000..aa74a1d2
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_3_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_3_14_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_3_14_0.msg
new file mode 100644
index 00000000..57eed4b6
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_3_14_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_3_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_3_2_0.msg
new file mode 100644
index 00000000..1cc8d669
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_3_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_3_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_3_4_0.msg
new file mode 100644
index 00000000..b5d81ce5
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_3_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_3_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_3_6_0.msg
new file mode 100644
index 00000000..e8ded77e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_3_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_3_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_3_8_0.msg
new file mode 100644
index 00000000..59269942
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_3_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_4_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_4_11_0.msg
new file mode 100644
index 00000000..1d91ccfa
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_4_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_4_13_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_4_13_0.msg
new file mode 100644
index 00000000..9675bc22
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_4_13_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_4_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_4_1_0.msg
new file mode 100644
index 00000000..e4d797fb
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_4_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_4_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_4_3_0.msg
new file mode 100644
index 00000000..9acb74ed
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_4_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_4_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_4_5_0.msg
new file mode 100644
index 00000000..6195886a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_4_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_4_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_4_7_0.msg
new file mode 100644
index 00000000..3fa7aace
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_4_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_4_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_4_9_0.msg
new file mode 100644
index 00000000..054b1260
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_4_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_5_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_5_10_0.msg
new file mode 100644
index 00000000..38c1dfa0
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_5_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_5_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_5_12_0.msg
new file mode 100644
index 00000000..013d20a8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_5_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_5_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_5_2_0.msg
new file mode 100644
index 00000000..f27fdcbb
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_5_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_5_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_5_4_0.msg
new file mode 100644
index 00000000..47c1fb5a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_5_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_5_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_5_6_0.msg
new file mode 100644
index 00000000..f9aa9326
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_5_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_5_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_5_8_0.msg
new file mode 100644
index 00000000..7fe44397
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_5_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_6_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_6_11_0.msg
new file mode 100644
index 00000000..45d36654
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_6_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_6_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_6_1_0.msg
new file mode 100644
index 00000000..638c52ed
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_6_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_6_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_6_3_0.msg
new file mode 100644
index 00000000..81ebb70f
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_6_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_6_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_6_5_0.msg
new file mode 100644
index 00000000..84282c32
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_6_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_6_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_6_7_0.msg
new file mode 100644
index 00000000..605d8ec0
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_6_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_6_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_6_9_0.msg
new file mode 100644
index 00000000..896401ee
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_6_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_7_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_7_10_0.msg
new file mode 100644
index 00000000..5bdbcb5a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_7_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_7_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_7_2_0.msg
new file mode 100644
index 00000000..851a3b2a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_7_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_7_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_7_4_0.msg
new file mode 100644
index 00000000..af82ca03
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_7_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_7_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_7_6_0.msg
new file mode 100644
index 00000000..74b50b0e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_7_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_7_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_7_8_0.msg
new file mode 100644
index 00000000..fc6da3e8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_7_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_8_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_8_1_0.msg
new file mode 100644
index 00000000..74a7b8c2
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_8_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_8_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_8_3_0.msg
new file mode 100644
index 00000000..2c49ef1f
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_8_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_8_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_8_5_0.msg
new file mode 100644
index 00000000..889583d7
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_8_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_8_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_8_7_0.msg
new file mode 100644
index 00000000..0cbd9e2e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_8_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_8_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_8_9_0.msg
new file mode 100644
index 00000000..fa0201e7
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_8_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_9_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_9_2_0.msg
new file mode 100644
index 00000000..ede5d244
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_9_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_9_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_9_4_0.msg
new file mode 100644
index 00000000..52d216b4
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_9_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_9_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_9_6_0.msg
new file mode 100644
index 00000000..bd672a77
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_9_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/S_9_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/S_9_8_0.msg
new file mode 100644
index 00000000..560c63c4
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/S_9_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_-1_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_-1_10_0.msg
new file mode 100644
index 00000000..9159fc49
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_-1_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_-1_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_-1_12_0.msg
new file mode 100644
index 00000000..992334dd
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_-1_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_-1_14_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_-1_14_0.msg
new file mode 100644
index 00000000..d472b554
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_-1_14_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_-1_16_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_-1_16_0.msg
new file mode 100644
index 00000000..b52985db
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_-1_16_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_-1_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_-1_2_0.msg
new file mode 100644
index 00000000..651b6101
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_-1_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_-1_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_-1_4_0.msg
new file mode 100644
index 00000000..55792735
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_-1_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_-1_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_-1_6_0.msg
new file mode 100644
index 00000000..8a9a5ee7
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_-1_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_-1_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_-1_8_0.msg
new file mode 100644
index 00000000..1165ed52
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_-1_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_0_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_0_11_0.msg
new file mode 100644
index 00000000..be78c770
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_0_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_0_13_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_0_13_0.msg
new file mode 100644
index 00000000..6ad39cb8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_0_13_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_0_15_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_0_15_0.msg
new file mode 100644
index 00000000..b4c902a3
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_0_15_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_0_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_0_1_0.msg
new file mode 100644
index 00000000..1b4e0b05
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_0_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_0_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_0_3_0.msg
new file mode 100644
index 00000000..efa47cda
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_0_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_0_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_0_5_0.msg
new file mode 100644
index 00000000..7c183aee
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_0_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_0_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_0_7_0.msg
new file mode 100644
index 00000000..fed04a92
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_0_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_0_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_0_9_0.msg
new file mode 100644
index 00000000..059fb5db
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_0_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_10_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_10_1_0.msg
new file mode 100644
index 00000000..00ff5214
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_10_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_10_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_10_3_0.msg
new file mode 100644
index 00000000..20ec7706
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_10_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_10_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_10_5_0.msg
new file mode 100644
index 00000000..fe35d93f
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_10_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_11_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_11_2_0.msg
new file mode 100644
index 00000000..7fb3c9f1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_11_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_11_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_11_4_0.msg
new file mode 100644
index 00000000..11adddbf
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_11_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_12_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_12_1_0.msg
new file mode 100644
index 00000000..ce81c538
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_12_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_12_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_12_3_0.msg
new file mode 100644
index 00000000..86a7a123
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_12_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_13_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_13_2_0.msg
new file mode 100644
index 00000000..892a531e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_13_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_1_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_1_10_0.msg
new file mode 100644
index 00000000..0f0a4ee9
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_1_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_1_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_1_12_0.msg
new file mode 100644
index 00000000..5bc3630a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_1_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_1_14_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_1_14_0.msg
new file mode 100644
index 00000000..b015cf44
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_1_14_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_1_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_1_2_0.msg
new file mode 100644
index 00000000..2e263b11
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_1_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_1_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_1_4_0.msg
new file mode 100644
index 00000000..97142a9b
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_1_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_1_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_1_6_0.msg
new file mode 100644
index 00000000..802b500f
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_1_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_1_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_1_8_0.msg
new file mode 100644
index 00000000..48888cff
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_1_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_2_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_2_11_0.msg
new file mode 100644
index 00000000..5bbfde0c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_2_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_2_13_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_2_13_0.msg
new file mode 100644
index 00000000..315d4dc1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_2_13_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_2_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_2_1_0.msg
new file mode 100644
index 00000000..9075bb27
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_2_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_2_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_2_3_0.msg
new file mode 100644
index 00000000..06a3be32
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_2_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_2_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_2_5_0.msg
new file mode 100644
index 00000000..72cb4918
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_2_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_2_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_2_7_0.msg
new file mode 100644
index 00000000..3c51a591
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_2_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_2_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_2_9_0.msg
new file mode 100644
index 00000000..d30dc5b8
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_2_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_3_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_3_10_0.msg
new file mode 100644
index 00000000..484a773f
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_3_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_3_12_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_3_12_0.msg
new file mode 100644
index 00000000..988376db
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_3_12_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_3_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_3_2_0.msg
new file mode 100644
index 00000000..beebde73
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_3_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_3_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_3_4_0.msg
new file mode 100644
index 00000000..84010716
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_3_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_3_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_3_6_0.msg
new file mode 100644
index 00000000..1b9ba5a6
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_3_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_3_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_3_8_0.msg
new file mode 100644
index 00000000..25fdf1c4
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_3_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_4_11_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_4_11_0.msg
new file mode 100644
index 00000000..ef3b6272
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_4_11_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_4_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_4_1_0.msg
new file mode 100644
index 00000000..d54a7644
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_4_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_4_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_4_3_0.msg
new file mode 100644
index 00000000..9834d6cc
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_4_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_4_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_4_5_0.msg
new file mode 100644
index 00000000..6d216e04
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_4_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_4_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_4_7_0.msg
new file mode 100644
index 00000000..4b6482d1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_4_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_4_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_4_9_0.msg
new file mode 100644
index 00000000..cb36c255
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_4_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_5_10_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_5_10_0.msg
new file mode 100644
index 00000000..31e053c0
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_5_10_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_5_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_5_2_0.msg
new file mode 100644
index 00000000..1ecaf311
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_5_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_5_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_5_4_0.msg
new file mode 100644
index 00000000..3422ec30
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_5_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_5_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_5_6_0.msg
new file mode 100644
index 00000000..a1ca5ff1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_5_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_5_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_5_8_0.msg
new file mode 100644
index 00000000..bc555ceb
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_5_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_6_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_6_1_0.msg
new file mode 100644
index 00000000..701efa95
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_6_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_6_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_6_3_0.msg
new file mode 100644
index 00000000..9b9c5e08
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_6_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_6_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_6_5_0.msg
new file mode 100644
index 00000000..292eb49d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_6_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_6_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_6_7_0.msg
new file mode 100644
index 00000000..d0a735ee
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_6_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_6_9_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_6_9_0.msg
new file mode 100644
index 00000000..82061c4e
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_6_9_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_7_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_7_2_0.msg
new file mode 100644
index 00000000..9f40d61c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_7_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_7_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_7_4_0.msg
new file mode 100644
index 00000000..f46296a1
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_7_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_7_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_7_6_0.msg
new file mode 100644
index 00000000..5e238bd6
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_7_6_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_7_8_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_7_8_0.msg
new file mode 100644
index 00000000..7dce0675
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_7_8_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_8_1_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_8_1_0.msg
new file mode 100644
index 00000000..9d80777c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_8_1_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_8_3_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_8_3_0.msg
new file mode 100644
index 00000000..7d74c4af
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_8_3_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_8_5_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_8_5_0.msg
new file mode 100644
index 00000000..bd74a1ef
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_8_5_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_8_7_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_8_7_0.msg
new file mode 100644
index 00000000..a135c03d
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_8_7_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_9_2_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_9_2_0.msg
new file mode 100644
index 00000000..db906c51
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_9_2_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_9_4_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_9_4_0.msg
new file mode 100644
index 00000000..7b64733a
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_9_4_0.msg differ
diff --git a/atomdb/datasets/uhf_augccpvdz/db/Si_9_6_0.msg b/atomdb/datasets/uhf_augccpvdz/db/Si_9_6_0.msg
new file mode 100644
index 00000000..f1ddc60c
Binary files /dev/null and b/atomdb/datasets/uhf_augccpvdz/db/Si_9_6_0.msg differ
diff --git a/atomdb/periodic.py b/atomdb/periodic.py
index 646a97f4..58cbea43 100644
--- a/atomdb/periodic.py
+++ b/atomdb/periodic.py
@@ -3,211 +3,218 @@
 
 from importlib_resources import files
 
+
 __all__ = ["sym2num", "name2num", "num2sym", "num2name", "Atom"]
 
+
 if __name__ == "__main__":
     print("This module is not meant to be run directly.")
     print("Use 'from atomdb.periodic import Atom' instead.")
     raise SystemExit
 
-else:
-    # auxiliar functions
-    def _read_csv(file):
-        """Reads a csv file and returns a list of lists with the data.
 
-        Parameters
-        ----------
-        file : file
-            The file to read.
+ATOM_DOCSTRING_BASE = """Class to store the properties of the elements.
 
-        Returns
-        -------
-        list of lists
-            The data in the file.
-        """
-        data = []
-        for row in csv.reader(file):
-            # ignore comments and empty lines
-            if row and not row[0].startswith("#") and not all(c in ", \n" for c in row):
-                # Replace \n with new line in each element
-                data.append([element.replace("\\n", "\n") for element in row])
-        return data
-
-    def _indent_lines(input_string, indent):
-        """Indent each line of a string by a given number of spaces."""
-        lines = input_string.splitlines()
-        indented_lines = [(indent * " ") + line for line in lines]
-        return "\n".join(indented_lines)
-
-    def _gendoc(info_file):
-        """Generate a docstring for the Element class.
+Attributes
+----------
+atnum : int
+    Atomic number of the element.
+symbol : str
+    Chemical symbol of the element.
+name : str
+    Name of the element.
+charge : int
+    Charge of the atom.
+multiplicity : int
+    Multiplicity of the atom.
+"""
 
-        Parameters
-        ----------
-        info_file : str
-            The name of the csv file with the data for constructing the docstring.
-        """
-        # create a dictionary to store the metadata of the properties
-        _data_src = _read_csv(open(info_file))
-        _prop2name = {}
-        _prop2desc = {}
-        _prop2unit = {}
-        _prop2source = {}
-        _prop2url = {}
-        _prop2notes = {}
-        for prop, prop_name, key, unit, description, source, url, notes in _data_src:
-            _prop2name[prop] = prop_name
-            _prop2desc.setdefault(prop, {})[key] = description
-            _prop2unit.setdefault(prop, {})[key] = unit
-            _prop2source.setdefault(prop, {})[key] = source
-            _prop2url.setdefault(prop, {})[key] = url
-            _prop2notes.setdefault(prop, {})[key] = notes
-
-        docstring = """Class to store the properties of the elements.
-
-    Attributes
+
+# auxiliary functions
+def _read_csv(file):
+    """Reads a csv file and returns a list of lists with the data.
+
+    Parameters
     ----------
-    atnum : int
-        Atomic number of the element.
-    symbol : str
-        Chemical symbol of the element.
-    name : str
-        Name of the element.
-    charge : int
-        Charge of the atom.
-    multiplicity : int
-        Multiplicity of the atom.
+    file : file
+        The file to read.
+
+    Returns
+    -------
+    list of lists
+        The data in the file.
     """
+    data = []
+    for row in csv.reader(file):
+        # ignore comments and empty lines
+        if row and not row[0].startswith("#") and not all(c in ", \n" for c in row):
+            # Replace \n with new line in each element
+            data.append([element.replace("\\n", "\n") for element in row])
+    return data
+
 
-        # autocomplete the docstring with data from the csv files
-        # for each property
-        for i in _prop2name:
-            # if only one source is available
-            if len(_prop2desc[i]) == 1:
-                # add line to docstring with property name, type, description, unit, source, and url
-                docstring += f"{i} : float\n    {_prop2name[i]} of the element.\n"
-                if list(_prop2desc[i].values())[0] != "":
-                    docstring += _indent_lines(f"{list(_prop2desc[i].values())[0]}", 4) + "\n"
-                if list(_prop2unit[i].values())[0] != "":
-                    docstring += (
-                        _indent_lines(f"Units: {list(_prop2unit[i].values())[0]}", 4) + "\n"
-                    )
-                if list(_prop2source[i].values())[0] != "":
-                    docstring += _indent_lines(f"{list(_prop2source[i].values())[0]}", 4) + "\n"
-                if list(_prop2url[i].values())[0] != "":
-                    docstring += _indent_lines(f"{list(_prop2url[i].values())[0]}", 4) + "\n"
-                if list(_prop2notes[i].values())[0] != "":
-                    docstring += (
-                        _indent_lines(f"Notes:\n{list(_prop2notes[i].values())[0]}", 4) + "\n"
-                    )
-            # if multiple sources are available
+def _indent_lines(input_string, indent):
+    """Indent each line of a string by a given number of spaces."""
+    lines = input_string.splitlines()
+    indented_lines = [(indent * " ") + line for line in lines]
+    return "\n".join(indented_lines)
+
+
+def _gendoc(info_file):
+    """Generate a docstring for the Element class.
+
+    Parameters
+    ----------
+    info_file : str
+        The name of the csv file with the data for constructing the docstring.
+    """
+    # create a dictionary to store the metadata of the properties
+    _data_src = _read_csv(open(info_file))
+    _prop2name = {}
+    _prop2desc = {}
+    _prop2unit = {}
+    _prop2source = {}
+    _prop2url = {}
+    _prop2notes = {}
+    for prop, prop_name, key, unit, description, source, url, notes in _data_src:
+        _prop2name[prop] = prop_name
+        _prop2desc.setdefault(prop, {})[key] = description
+        _prop2unit.setdefault(prop, {})[key] = unit
+        _prop2source.setdefault(prop, {})[key] = source
+        _prop2url.setdefault(prop, {})[key] = url
+        _prop2notes.setdefault(prop, {})[key] = notes
+
+    docstring = ATOM_DOCSTRING_BASE
+
+    # autocomplete the docstring with data from the csv files
+    # for each property
+    for i in _prop2name:
+        # if only one source is available
+        if len(_prop2desc[i]) == 1:
+            # add line to docstring with property name, type, description, unit, source, and url
+            docstring += f"{i} : float\n    {_prop2name[i]} of the element.\n"
+            if list(_prop2desc[i].values())[0] != "":
+                docstring += _indent_lines(f"{list(_prop2desc[i].values())[0]}", 4) + "\n"
+            if list(_prop2unit[i].values())[0] != "":
+                docstring += _indent_lines(f"Units: {list(_prop2unit[i].values())[0]}", 4) + "\n"
+            if list(_prop2source[i].values())[0] != "":
+                docstring += _indent_lines(f"{list(_prop2source[i].values())[0]}", 4) + "\n"
+            if list(_prop2url[i].values())[0] != "":
+                docstring += _indent_lines(f"{list(_prop2url[i].values())[0]}", 4) + "\n"
+            if list(_prop2notes[i].values())[0] != "":
+                docstring += _indent_lines(f"Notes:\n{list(_prop2notes[i].values())[0]}", 4) + "\n"
+        # if multiple sources are available
+        else:
+            docstring += f"{i} : dict\n    Dictionary with the {_prop2name[i]} of the element.\n"
+            # add a line docstring with the description, source, and url for each source
+            for j in _prop2col[i]:
+                if _prop2desc[i][j] != "":
+                    docstring += _indent_lines(f"{j} : {_prop2desc[i][j]}", 4) + "\n"
+                if _prop2unit[i][j] != "":
+                    docstring += _indent_lines(f"Units: {_prop2unit[i][j]}", 8) + "\n"
+    return docstring
+
+
+# Code to run when the module is imported
+data_file = files("atomdb.data").joinpath("elements_data.csv")
+info_file = files("atomdb.data").joinpath("data_info.csv")
+
+
+# work with data from "elements_data.csv"
+data = _read_csv(open(data_file))
+
+
+# get properties and key sources
+properties = data.pop(0)[3:]
+key_sources = data.pop(0)[3:]
+units = data.pop(0)[3:]
+
+
+# separate atnums, symbols, and names from the rest of the data
+atnums, symbols, names = [], [], []
+for row in data:
+    atnums.append(int(row[0]))
+    symbols.append(row[1])
+    names.append(row[2].lower())
+    # convert the rest of the data to numbers
+    row[:] = [int(i) if i else np.nan for i in row[3:5]] + [
+        float(i) if i else np.nan for i in row[5:]
+    ]
+
+
+# create utility dictionaries to convert between different element identifiers
+sym2num = dict(zip(symbols, atnums))
+name2num = dict(zip(names, atnums))
+num2sym = dict(zip(atnums, symbols))
+num2name = dict(zip(atnums, names))
+
+
+# create utility dictionary to locate the columns of the properties
+_prop2col = {}
+for column, (prop, key) in enumerate(zip(properties, key_sources)):
+    _prop2col.setdefault(prop, {})[key] = {"ncol": column}
+
+
+class Atom:
+    def __init__(self, id, charge=0):
+        """Create an Atom object.
+
+        Parameters
+        ----------
+        id : str or int
+            The atomic number, symbol, or name of the element.
+        charge : int, optional
+            The charge of the atom, by default 0.
+        """
+        # check if the input is a valid element identifier and get the atomic number
+        if isinstance(id, str):
+            # if it is a is a name
+            if len(id) > 3:
+                self.atnum = name2num[id.lower()]
+            # if it is a symbol
             else:
-                docstring += (
-                    f"{i} : dict\n    Dictionary with the {_prop2name[i]} of the element.\n"
-                )
-                # add a line docstring with the description, source, and url for each source
-                for j in _prop2col[i]:
-                    if _prop2desc[i][j] != "":
-                        docstring += _indent_lines(f"{j} : {_prop2desc[i][j]}", 4) + "\n"
-                    if _prop2unit[i][j] != "":
-                        docstring += _indent_lines(f"Units: {_prop2unit[i][j]}", 8) + "\n"
-        return docstring
-
-    # Code to run when the module is imported
-    data_file = files("atomdb.data").joinpath("elements_data.csv")
-    info_file = files("atomdb.data").joinpath("data_info.csv")
-
-    # work with data from "elements_data.csv"
-    data = _read_csv(open(data_file))
-
-    # get properties and key sources
-    properties = data.pop(0)[3:]
-    key_sources = data.pop(0)[3:]
-    units = data.pop(0)[3:]
-
-    # separate atnums, symbols, and names from the rest of the data
-    atnums, symbols, names = [], [], []
-    for row in data:
-        atnums.append(int(row[0]))
-        symbols.append(row[1])
-        names.append(row[2].lower())
-        # convert the rest of the data to numbers
-        row[:] = [int(i) if i else np.nan for i in row[3:5]] + [
-            float(i) if i else np.nan for i in row[5:]
-        ]
-
-    # create utility dictionaries to convert between different element identifiers
-    sym2num = dict(zip(symbols, atnums))
-    name2num = dict(zip(names, atnums))
-    num2sym = dict(zip(atnums, symbols))
-    num2name = dict(zip(atnums, names))
-
-    # create utility dictionary to locate the columns of the properties
-    _prop2col = {}
-    for column, (prop, key) in enumerate(zip(properties, key_sources)):
-        _prop2col.setdefault(prop, {})[key] = {"ncol": column}
-
-    class Atom:
-        def __init__(self, id, charge=0):
-            """Create an Atom object.
-
-            Parameters
-            ----------
-            id : str or int
-                The atomic number, symbol, or name of the element.
-            charge : int, optional
-                The charge of the atom, by default 0.
-            """
-            # check if the input is a valid element identifier and get the atomic number
-            if isinstance(id, str):
-                # if it is a is a name
-                if len(id) > 3:
-                    self.atnum = name2num[id.lower()]
-                # if it is a symbol
-                else:
-                    self.atnum = sym2num[id]
-            elif isinstance(id, int) and id in sym2num.values():
-                self.atnum = id
+                self.atnum = sym2num[id]
+        elif isinstance(id, int) and id in sym2num.values():
+            self.atnum = id
+        else:
+            raise ValueError(
+                "Invalid input for element identifier, must be Z, symbol, or name of element"
+            )
+        # set the symbol and name of the element
+        self.atsym = num2sym[self.atnum]
+        self.atname = num2name[self.atnum].capitalize()
+
+        # check if the charge is valid and set the charge
+        if not isinstance(charge, int):
+            raise ValueError("Charge must be an integer")
+        if self.atnum - charge < 0:
+            raise ValueError(
+                f"Charge cannot be greater than atomic number. Z = {self.atnum}, charge = {charge}"
+            )
+        if self.atnum - charge > max(atnums):
+            raise ValueError(
+                f"Number of electrons {self.atnum - charge} outside of range of known elements"
+            )
+
+        self.charge = charge
+
+        # create a dictionary to store the properties of the element
+        tmp_dict = _prop2col.copy()
+        for i in tmp_dict:
+            # select the multiplicity of isoelectronic element
+            if i == "multiplicity":
+                nelectrons = self.atnum - charge
+                # if the number of electrons is 0 get the multiplicity of He (singlet)
+                if nelectrons == 0:
+                    nelectrons = 2
+                tmp_dict[i] = int(data[nelectrons - 1][tmp_dict[i][""]["ncol"]])
+            elif len(tmp_dict[i]) == 1 and "" in tmp_dict[i]:
+                tmp_dict[i] = data[self.atnum - 1][tmp_dict[i][""]["ncol"]]
             else:
-                raise ValueError(
-                    "Invalid input for element identifier, must be Z, symbol, or name of element"
-                )
-            # set the symbol and name of the element
-            self.atsym = num2sym[self.atnum]
-            self.atname = num2name[self.atnum].capitalize()
-
-            # check if the charge is valid and set the charge
-            if not isinstance(charge, int):
-                raise ValueError("Charge must be an integer")
-            if self.atnum - charge < 0:
-                raise ValueError(
-                    f"Charge cannot be greater than atomic number. Z = {self.atnum}, charge = {charge}"
-                )
-            if self.atnum - charge > max(atnums):
-                raise ValueError(
-                    f"Number of electrons {self.atnum - charge} outside of range of known elements"
-                )
-
-            self.charge = charge
-
-            # create a dictionary to store the properties of the element
-            tmp_dict = _prop2col.copy()
-            for i in tmp_dict:
-                # select the multiplicity of isoelectronic element
-                if i == "multiplicity":
-                    nelectrons = self.atnum - charge
-                    # if the number of electrons is 0 get the multiplicity of He (singlet)
-                    if nelectrons == 0:
-                        nelectrons = 2
-                    tmp_dict[i] = int(data[nelectrons - 1][tmp_dict[i][""]["ncol"]])
-                elif len(tmp_dict[i]) == 1 and "" in tmp_dict[i]:
-                    tmp_dict[i] = data[self.atnum - 1][tmp_dict[i][""]["ncol"]]
-                else:
-                    tmp_dict[i] = {
-                        j: data[self.atnum - 1][tmp_dict[i][j]["ncol"]] for j in tmp_dict[i]
-                    }
-            # set the class attributes to the properties of the element
-            self.__dict__.update(tmp_dict)
-
-    # set the docstring of the Atom class
-    Atom.__doc__ = _gendoc(info_file)
+                tmp_dict[i] = {j: data[self.atnum - 1][tmp_dict[i][j]["ncol"]] for j in tmp_dict[i]}
+        # set the class attributes to the properties of the element
+        self.__dict__.update(tmp_dict)
+
+
+# set the docstring of the Atom class
+Atom.__doc__ = _gendoc(info_file)
diff --git a/atomdb/promolecule.py b/atomdb/promolecule.py
index cf8eed6a..5809f554 100644
--- a/atomdb/promolecule.py
+++ b/atomdb/promolecule.py
@@ -15,15 +15,24 @@
 
 r"""AtomDB promolecule submodule."""
 
-from .api import DEFAULT_DATAPATH, DEFAULT_DATASET, MULTIPLICITIES
-from .api import load, element_number, element_symbol
-
+from copy import deepcopy
+from itertools import chain, combinations
 from numbers import Integral
-
+from operator import itemgetter
 from warnings import warn
 
 import numpy as np
-
+from scipy.optimize import linprog
+
+from .api import (
+    DEFAULT_DATAPATH,
+    DEFAULT_DATASET,
+    MULTIPLICITIES,
+    element_number,
+    element_symbol,
+    load,
+    load_all,
+)
 
 __all__ = [
     "Promolecule",
@@ -51,7 +60,7 @@ class Promolecule:
     .. math::
 
         \text{prop.}_{\text{mol;intensive}}
-            = {\left\langle \left\{ \text{prop.}_A \right\}_{A=1}^{N_{\text{atoms}}} \right\rangle}_p
+          = {\left\langle \left\{ \text{prop.}_A \right\}_{A=1}^{N_{\text{atoms}}} \right\rangle}_p
 
     where the parameter ``p`` defines the type of mean used (1 = linear, 2 = geometric, etc.).
 
@@ -83,10 +92,19 @@ class Promolecule:
 
     """
 
-    def __init__(self, atoms, coords, coeffs):
+    def __init__(self):
         r"""
         Initialize a Promolecule instance.
 
+        """
+        self.atoms = []
+        self.coords = []
+        self.coeffs = []
+
+    def _extend(self, atoms, coords, coeffs):
+        r"""
+        Add species to a Promolecule instance.
+
         Parameters
         ----------
         atoms: list of Species
@@ -95,11 +113,13 @@ def __init__(self, atoms, coords, coeffs):
             Coordinates of each species component of the promolecule.
         coeffs: np.ndarray((N,), dtype=float)
             Coefficients of each species component of the promolecule.
+        mult: (int|float)
+            Multiplicity on the center.
 
         """
-        self.atoms = atoms
-        self.coords = coords
-        self.coeffs = coeffs
+        self.atoms.extend(atoms)
+        self.coords.extend(np.asarray(coord, dtype=float) for coord in coords)
+        self.coeffs.extend(coeffs)
 
     def density(self, points, spin="ab", log=False):
         r"""
@@ -110,14 +130,18 @@ def density(self, points, spin="ab", log=False):
         points: np.ndarray((N, 3), dtype=float)
             Points at which to compute the density.
         spin: ('ab' | 'a' | 'b' | 'm'), default='ab'
-            Type of density to compute; either total, alpha-spin, beta-spin, or magnetization density.
+            Type of density to compute; either total, alpha-spin, beta-spin,
+            or magnetization density.
         log: bool, default=False
             Whether to compute the log of the density instead of the density itself.
             May be slightly more accurate.
 
         """
+
         # Define the property as a function, and call `_extensive_local_property` on it
-        f = lambda atom: atom.interpolate_dens(spin=spin, log=log)
+        def f(atom):
+            return atom.interpolate_dens(spin=spin, log=log)
+
         return sum(_extensive_local_property(self.atoms, self.coords, self.coeffs, points, f))
 
     def ked(self, points, spin="ab", log=False):
@@ -127,25 +151,64 @@ def ked(self, points, spin="ab", log=False):
         points: np.ndarray((N, 3), dtype=float)
             Points at which to compute the density.
         spin: ('ab' | 'a' | 'b' | 'm'), default='ab'
-            Type of density to compute; either total, alpha-spin, beta-spin, or magnetization density.
+            Type of density to compute; either total, alpha-spin, beta-spin,
+            or magnetization density.
         log: bool, default=False
             Whether to compute the log of the density instead of the density itself.
             May be slightly more accurate.
 
         """
-        f = lambda atom: atom.interpolate_ked(spin=spin, log=log)
+
+        def f(atom):
+            return atom.interpolate_ked(spin=spin, log=log)
+
         return sum(_extensive_local_property(self.atoms, self.coords, self.coeffs, points, f))
 
+    def nelec(self):
+        r"""Compute the electron number of the promolecule."""
+
+        def f(atom):
+            return atom.nelec
+
+        return _extensive_global_property(self.atoms, self.coeffs, f)
+
+    def charge(self):
+        r"""Compute the charge of the promolecule."""
+
+        # return sum(atom.natom for atom in self.atoms) - self.nelec()
+        def f(atom):
+            return atom.charge
+
+        return _extensive_global_property(self.atoms, self.coeffs, f)
+
     def energy(self):
         r"""Compute the energy of the promolecule."""
-        f = lambda atom: atom.energy
+
+        def f(atom):
+            return atom.energy
+
         return _extensive_global_property(self.atoms, self.coeffs, f)
 
     def mass(self):
         r"""Compute the mass of the promolecule."""
-        f = lambda atom: atom.mass
+
+        def f(atom):
+            return atom.mass
+
         return _extensive_global_property(self.atoms, self.coeffs, f)
 
+    def nspin(self, p=1):
+        r"""Compute the spin number of the promolecule."""
+
+        def f(atom):
+            return atom.nspin * atom.spinpol
+
+        return _intensive_property(self.atoms, self.coeffs, f, p=1)
+
+    def mult(self, p=1):
+        r"""Compute the multiplicity of the promolecule."""
+        return abs(self.nspin(p=1)) + 1
+
     def ip(self, p=1):
         r"""
         Compute the ionization potential of the promolecule.
@@ -156,8 +219,11 @@ def ip(self, p=1):
             Value of ``p`` for the p-mean computation of this intensive property.
 
         """
+
         # Define the property as a function, and call `_intensive_property` on it
-        f = lambda atom: atom.ip
+        def f(atom):
+            return atom.ip
+
         return _intensive_property(self.atoms, self.coeffs, f, p=p)
 
     def mu(self, p=1):
@@ -170,8 +236,11 @@ def mu(self, p=1):
             Value of ``p`` for the p-mean computation of this intensive property.
 
         """
+
         # Define the property as a function, and call `_intensive_property` on it
-        f = lambda atom: atom.mu
+        def f(atom):
+            return atom.mu
+
         return _intensive_property(self.atoms, self.coeffs, f, p=p)
 
     def eta(self, p=1):
@@ -184,8 +253,11 @@ def eta(self, p=1):
             Value of ``p`` for the p-mean computation of this intensive property.
 
         """
+
         # Define the property as a function, and call `_intensive_property` on it
-        f = lambda atom: atom.eta
+        def f(atom):
+            return atom.eta
+
         return _intensive_property(self.atoms, self.coeffs, f, p=p)
 
     def gradient(self, points, spin="ab", log=False):
@@ -194,7 +266,8 @@ def gradient(self, points, spin="ab", log=False):
 
         Promolecular gradient:
         .. math::
-            \nabla \rho_{\text{mol}}^{(0)} (\mathbf{R}) = \sum_{A=1}^{N_{\text{atoms}}} c_A \nabla \rho_A^{(0)}(\mathbf{R})
+            \nabla \rho_{\text{mol}}^{(0)} (\mathbf{R})
+                = \sum_{A=1}^{N_{\text{atoms}}} c_A \nabla \rho_A^{(0)}(\mathbf{R})
 
         where,
             :math:`N_{\text{atoms}}` is the number of atoms in the molecule.
@@ -207,7 +280,8 @@ def gradient(self, points, spin="ab", log=False):
         points: np.ndarray((N, 3), dtype=float)
             Points at which to compute the density.
         spin: ('ab' | 'a' | 'b' | 'm'), default='ab'
-            Type of density to compute; either total, alpha-spin, beta-spin, or magnetization density.
+            Type of density to compute; either total, alpha-spin, beta-spin,
+            or magnetization density.
         log: bool, default=False
             Whether to compute the log of the density instead of the density itself.
             May be slightly more accurate.
@@ -217,8 +291,11 @@ def gradient(self, points, spin="ab", log=False):
         gradient: np.ndarray((N, 3), dtype=float)
 
         """
+
         # Define the property as a function, and call `_extensive_local_property` on it
-        f = lambda atom: atom.interpolate_dens(spin=spin, log=log)
+        def f(atom):
+            return atom.interpolate_dens(spin=spin, log=log)
+
         atoms_ddens = _extensive_local_property(
             self.atoms, self.coords, self.coeffs, points, f, deriv=1
         )
@@ -230,7 +307,9 @@ def gradient(self, points, spin="ab", log=False):
         # dr/dx = (x - x_A) / |r-R_A|
         #
         # Define a unit vector function
-        unit_v = lambda vector: [dr / np.linalg.norm(dr) for dr in vector]
+        def unit_v(vector):
+            return [dr / np.linalg.norm(dr) for dr in vector]
+
         gradients_atoms = [
             ddens[:, None] * unit_v(points - coord)
             for (ddens, coord) in zip(atoms_ddens, self.coords)
@@ -246,14 +325,18 @@ def hessian(self, points, spin="ab", log=False):
         points: np.ndarray((N, 3), dtype=float)
             Points at which to compute the density.
         spin: ('ab' | 'a' | 'b' | 'm'), default='ab'
-            Type of density to compute; either total, alpha-spin, beta-spin, or magnetization density.
+            Type of density to compute; either total, alpha-spin, beta-spin,
+            or magnetization density.
         log: bool, default=False
             Whether to compute the log of the density instead of the density itself.
             May be slightly more accurate.
 
         """
+
         # Define the property as a function, and call `_extensive_local_property` on it
-        f = lambda atom: atom.interpolate_dens(spin=spin, log=log)
+        def f(atom):
+            return atom.interpolate_dens(spin=spin, log=log)
+
         atoms_ddens = _extensive_local_property(
             self.atoms, self.coords, self.coeffs, points, f, deriv=1
         )
@@ -300,14 +383,20 @@ def laplacian(self, points, spin="ab", log=False):
         points: np.ndarray((N, 3), dtype=float)
             Points at which to compute the density.
         spin: ('ab' | 'a' | 'b' | 'm'), default='ab'
-            Type of density to compute; either total, alpha-spin, beta-spin, or magnetization density.
+            Type of density to compute; either total, alpha-spin, beta-spin,
+            or magnetization density.
         log: bool, default=False
             Whether to compute the log of the density instead of the density itself.
             May be slightly more accurate.
 
         """
-        f = lambda atom: atom.interpolate_dens(spin=spin, log=log)
-        shift = lambda dens, radii: 3 * dens / np.linalg.norm(radii)
+
+        def f(atom):
+            return atom.interpolate_dens(spin=spin, log=log)
+
+        def shift(dens, radii):
+            return 3 * dens / np.linalg.norm(radii)
+
         # Radial derivatives of the density
         atoms_ddens = _extensive_local_property(
             self.atoms, self.coords, self.coeffs, points, f, deriv=1
@@ -327,7 +416,7 @@ def make_promolecule(
     coords,
     charges=None,
     mults=None,
-    units="bohr",
+    units=None,
     dataset=DEFAULT_DATASET,
     datapath=DEFAULT_DATAPATH,
 ):
@@ -337,7 +426,7 @@ def make_promolecule(
 
     Parameters
     ----------
-    atnums: list of int
+    atnums: list of (str|int)
         List of element number for each atom.
     coords: list of np.ndarray((3,), dtype=float)
         List of coordinates for each atom.
@@ -346,81 +435,98 @@ def make_promolecule(
     mults: list of (int), default=[1, ..., 1]
         List of multiplicities for each atom.
     units: ('bohr' | 'angstrom')
-        Units of ``coords`` values.
+        Units of ``coords`` values. Default is Bohr.
     dataset: str, default=DEFAULT_DATASET
         Data set from which to load atomic species.
     datapath: str, default=DEFAULT_DATAPATH
         System path where the desired data set is located.
 
     """
-    # Get atomic symbols from inputs
+    # Check coordinate units
+    if units is None or units.lower() == "bohr":
+        coords = [coord / 1 for coord in coords]
+    elif units.lower() == "angstrom":
+        coords = [coord / 0.52917721092 for coord in coords]
+    else:
+        raise ValueError("Invalid `units` parameter; must be 'bohr' or 'angstrom'")
+
+    # Get atomic symbols/numbers from inputs
     atoms = [element_symbol(atom) for atom in atnums]
-    # Handle default charge and multiplicity parameters
+    atnums = [element_number(atom) for atom in atnums]
+
+    # Handle default charge parameters
     if charges is None:
-        charges = [0 for _ in atoms]
+        charges = [0 for _ in atnums]
+
+    # Handle default multiplicity parameters
     if mults is None:
-        try:
-            mults = [MULTIPLICITIES[atnum - charge] for (atnum, charge) in zip(atnums, charges)]
-        except TypeError:
-            # FIXME: force non-int charge to be integer here, It will be overwritten bellow.
-            mults = [
-                MULTIPLICITIES[atnum - int(charge)] for (atnum, charge) in zip(atnums, charges)
-            ]
+        # Force non-int charge to be integer here; it will be overwritten below.
+        mults = [
+            MULTIPLICITIES[max(1, int(np.round(atnum - charge)))]
+            for (atnum, charge) in zip(atnums, charges)
+        ]
+
     # Construct linear combination of species
-    promol_species = []
-    promol_coords = []
-    promol_coeffs = []
+    promol = Promolecule()
+
     for atom, atnum, coord, charge, mult in zip(atoms, atnums, coords, charges, mults):
-        if not isinstance(mult, Integral):
-            raise ValueError("Non-integer multiplicity is invalid")
-        if isinstance(charge, Integral):
-            # Integer charge
-            specie = load(atom, charge, mult, dataset=dataset, datapath=datapath)
-            promol_species.append(specie)
-            promol_coords.append(coord)
-            promol_coeffs.append(1.0)
-        else:
-            # Floor charge
+
+        # Integer charge and multiplicity
+        #
+        if isinstance(charge, Integral) and isinstance(mult, Integral):
             try:
-                charge_floor = np.floor(charge).astype(int)
-                mult_floor = MULTIPLICITIES[atnum - charge_floor]
-                specie = load(atom, charge_floor, mult_floor, dataset=dataset, datapath=datapath)
-                promol_species.append(specie)
-                promol_coords.append(coord)
-                promol_coeffs.append(np.ceil(charge) - charge)
+                specie = load(atom, charge, abs(mult), dataset=dataset, datapath=datapath)
+                if mult < 0:
+                    specie.spinpol = -1
+                promol._extend((specie,), (coord,), (1.0,))
+                continue
             except FileNotFoundError:
-                specie = load(atom, np.ceil(charge), mult, dataset=dataset, datapath=datapath)
-                promol_species.append(specie)
-                promol_coords.append(coord)
-                promol_coeffs.append(
-                    (element_number(atom) - charge) / (element_number(atom) - np.ceil(charge))
-                )
                 warn(
-                    "Coefficient of a species in the promolecule is >1, intensive properties might be incorrect"
+                    "Unable to load species corresponding to `charge, mult`; "
+                    "generating species via linear combination of other species'",
+                    stacklevel=1,
                 )
-            # Ceilling charge
-            charge_ceil = np.ceil(charge).astype(int)
-            mult_ceil = MULTIPLICITIES[atnum - charge_ceil]
-            # FIXME: handle H^+
-            if mult_ceil == 0:
-                mult_ceil = 1
-            specie = load(atom, charge_ceil, mult_ceil, dataset=dataset, datapath=datapath)
-            promol_species.append(specie)
-            promol_coords.append(coord)
-            promol_coeffs.append(charge - np.floor(charge))
-    # Check coordinate units, convert to array
-    units = units.lower()
-    promol_coords = np.asarray(promol_coords, dtype=float)
-    if units == "bohr":
-        promol_coords /= 1.0
-    elif units == "angstrom":
-        promol_coords /= 0.52917721092
-    else:
-        raise ValueError("Invalid `units` parameter; must be 'bohr' or 'angstrom'")
-    # Convert coefficients to array
-    promol_coeffs = np.asarray(promol_coeffs, dtype=float)
+
+        # Non-integer charge and multiplicity
+        #
+        nelec = atnum - charge
+        nspin = np.sign(mult) * (abs(mult) - 1)
+        # Get all candidates for linear combination
+        species_list = load_all(atom, dataset=dataset, datapath=datapath)
+        for specie in species_list[: len(species_list)]:
+            if specie.nspin > 0:
+                specie_neg_spinpol = deepcopy(specie)
+                specie_neg_spinpol.spinpol = -1
+                species_list.append(specie_neg_spinpol)
+
+        trial_species = chain(combinations(species_list, 2), combinations(species_list, 3))
+        good_combs = []
+        for ts in trial_species:
+            energies = np.asarray([t.energy for t in ts], dtype=float)
+            result = linprog(
+                energies,
+                A_eq=np.asarray(
+                    [
+                        [1 for t in ts],
+                        [t.nelec for t in ts],
+                        [t.nspin * t.spinpol for t in ts],
+                    ],
+                    dtype=float,
+                ),
+                b_eq=np.asarray([1, nelec, nspin], dtype=float),
+                bounds=(0, 1),
+            )
+            if result.success:
+                good_combs.append((np.dot(energies, result.x), ts, [coord for t in ts], result.x))
+        if len(good_combs) > 0:
+            promol._extend(*(min(good_combs, key=itemgetter(0))[1:]))
+        else:
+            raise ValueError(
+                "Unable to construct species with non-integer charge/spin from database entries"
+            )
+
     # Return Promolecule instance
-    return Promolecule(promol_species, promol_coords, promol_coeffs)
+    return promol
 
 
 def _extensive_global_property(atoms, coeffs, f):
@@ -449,9 +555,12 @@ def _intensive_property(atoms, coeffs, f, p=1):
 
 
 def _radial_vector_outer_triu(radii):
-    r"""Evaluate the outer products of a set of radial unit vectrors."""
+    r"""Evaluate the outer products of a set of radial unit vectors."""
+
     # Define a unit vector function
-    unit_v = lambda vector: vector / np.linalg.norm(vector)
+    def unit_v(vector):
+        return vector / np.linalg.norm(vector)
+
     # Store only upper triangular elements of the matrix.
     indices = [0, 1, 2, 4, 5, 8]  # row-major order (ij = 3 * i + j)
     radv_outer = np.empty((len(radii), len(indices)))
@@ -459,3 +568,21 @@ def _radial_vector_outer_triu(radii):
     for col, ij in enumerate(indices):
         radv_outer[:, col] = unit_v(radii)[:, ij // 3] * unit_v(radii)[:, ij % 3]
     return radv_outer
+
+
+def _cart_to_bary(x0, y0, s1, s2, s3):
+    r"""Helper function for computing barycentric coordinates."""
+    x1, x2, x3 = s1.nelec, s2.nelec, s3.nelec
+    y1, y2, y3 = s1.nspin, s2.nspin, s3.nspin
+    lambda1 = (
+        (y2 - y3) * (x0 - x3)
+        + (x3 - x2) * (y0 - y3) / (y2 - y3) * (x1 - x3)
+        + (x3 - x2) * (y1 - y3)
+    )
+    lambda2 = (
+        (y3 - y1) * (x0 - x3)
+        + (x1 - x3) * (y0 - y3) / (y2 - y3) * (x1 - x3)
+        + (x3 - x2) * (y1 - y3)
+    )
+    lambda3 = 1 - lambda1 - lambda2
+    return (lambda1, lambda2, lambda3)


Test patch:
diff --git a/.github/workflows/pytest.yaml b/.github/workflows/pytest.yaml
index 09b92e53..5b8e951d 100644
--- a/.github/workflows/pytest.yaml
+++ b/.github/workflows/pytest.yaml
@@ -29,7 +29,7 @@ jobs:
       - name: Install dependencies for testing
         run: |
           pip install --upgrade pip
-          pip install pytest pytest-md pytest-emoji pytest-cov
+          pip install pytest pytest-md pytest-emoji pytest-cov pyscf
           pip install git+https://github.com/theochem/gbasis.git@master
           pip install git+https://github.com/theochem/grid.git@master
           pip install git+https://github.com/theochem/iodata.git@master
diff --git a/atomdb/test/test_promolecule.py b/atomdb/test/test_promolecule.py
new file mode 100644
index 00000000..0cdb5eef
--- /dev/null
+++ b/atomdb/test/test_promolecule.py
@@ -0,0 +1,172 @@
+# AtomDB is an extended periodic table database containing experimental
+# and/or computational information on stable ground state
+# and/or excited states of neutral and charged atomic species.
+#
+# Copyright (C) 2014-2015 The AtomDB Development Team
+#
+# This file is part of AtomDB.
+#
+# AtomDB is free software; you can redistribute it and/or
+# modify it under the terms of the GNU General Public License
+# as published by the Free Software Foundation; either version 3
+# of the License, or (at your option) any later version.
+#
+# AtomDB is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program; if not, see <http://www.gnu.org/licenses/>
+#
+# --
+
+import numpy as np
+import numpy.testing as npt
+import pytest
+
+from atomdb.promolecule import make_promolecule
+
+TEST_CASES_MAKE_PROMOLECULE = [
+    pytest.param(
+        {
+            "atnums": [1, 1],
+            "coords": np.asarray(
+                [
+                    [0.0, 0.0, 0.0],
+                    [0.0, 0.0, 1.0],
+                ],
+                dtype=float,
+            ),
+            "dataset": "slater",
+        },
+        id="H2 default charge/mult",
+    ),
+    pytest.param(
+        {
+            "atnums": [6, 6],
+            "charges": [1, -1],
+            "coords": np.asarray(
+                [
+                    [0.0, 0.0, 0.0],
+                    [0.0, 0.0, 1.0],
+                ],
+                dtype=float,
+            ),
+            "dataset": "slater",
+        },
+        id="C2 +/-1 charge, default mult",
+    ),
+    pytest.param(
+        {
+            "atnums": [6, 6],
+            "charges": [0.5, -0.5],
+            "mults": [1, -1],
+            "coords": np.asarray(
+                [
+                    [0.0, 0.0, 0.0],
+                    [0.0, 0.0, 1.0],
+                ],
+                dtype=float,
+            ),
+            "dataset": "slater",
+        },
+        id="C2 +/-0.5 charge",
+    ),
+    pytest.param(
+        {
+            "atnums": [4],
+            "charges": [1.2],
+            "mults": [1.2],
+            "coords": np.asarray(
+                [
+                    [0.0, 0.0, 0.0],
+                ],
+                dtype=float,
+            ),
+            "dataset": "uhf_augccpvdz",
+        },
+        id="Be floating point charge/floating point mult",
+    ),
+    pytest.param(
+        {
+            "atnums": [4],
+            "charges": [1.2],
+            "mults": [1],
+            "coords": np.asarray(
+                [
+                    [0.0, 0.0, 0.0],
+                ],
+                dtype=float,
+            ),
+            "dataset": "uhf_augccpvdz",
+        },
+        id="Be floating point charge/integer mult",
+    ),
+    pytest.param(
+        {
+            "atnums": [4],
+            "charges": [1.2],
+            "mults": [-1.2],
+            "coords": np.asarray(
+                [
+                    [0.0, 0.0, 0.0],
+                ],
+                dtype=float,
+            ),
+            "dataset": "uhf_augccpvdz",
+        },
+        id="Be floating point charge/floating point mult (neg)",
+    ),
+    pytest.param(
+        {
+            "atnums": [4],
+            "charges": [1.2],
+            "mults": [-1],
+            "coords": np.asarray(
+                [
+                    [0.0, 0.0, 0.0],
+                ],
+                dtype=float,
+            ),
+            "dataset": "uhf_augccpvdz",
+        },
+        id="Be floating point charge/integer mult (neg)",
+    ),
+]
+
+
+@pytest.mark.parametrize("case", TEST_CASES_MAKE_PROMOLECULE)
+def test_make_promolecule(case):
+    r"""
+    Test ``make_promolecule()`` function.
+
+    """
+    atnums = case.get("atnums")
+    coords = case.get("coords")
+    charges = case.get("charges", None)
+    mults = case.get("mults", None)
+    units = case.get("units", None)
+    dataset = case.get("dataset", None)
+
+    promol = make_promolecule(
+        atnums,
+        coords,
+        charges=charges,
+        mults=mults,
+        units=units,
+        dataset=dataset,
+    )
+
+    # Check that coefficients add up to (# centers)
+    npt.assert_allclose(sum(promol.coeffs), len(atnums))
+
+    # Check that electron number and charge are recovered
+    if charges is not None:
+        npt.assert_allclose(sum(atnums) - sum(charges), promol.nelec())
+        npt.assert_allclose(sum(charges), promol.charge())
+
+    # Check that spin number and multiplicity are recovered
+    if mults is not None:
+        npt.assert_allclose(sum(np.sign(m) * (abs(m) - 1) for m in mults), promol.nspin())
+        npt.assert_allclose(abs(sum(np.sign(m) * (abs(m) - 1) for m in mults)) + 1, promol.mult())