natorbs 1.1
Quantum-chemical utility for computing natural orbitals
License: BSD-3-Clause
Requires Python: >=3.6
Keywords: quantum chemistry, natural orbitals, nocv

Natorbs computes natural orbitals and natural spin-density orbitals
based  on canonical unrestricted (UHF-type) orbitals resulting from HF
or DFT calculations. It can also compute natural orbitals for chemical
valence (NOCVs) based on the orbitals of a molecule and its
constituing  fragments.

The program was created in response to the demand in the course of our
own studies on the electronic structure of open-shell systems,
especially transition-metal complexes.  By generating natural/spin
orbitals one can immediately identify the orbitals carrying unpaired
electrons among, possibly, hundreds of orbitals, most of which are
empty or describe closed shells. Such a diagnosis tool is particularly
valuable for complicated electronic structure (broken-symmetry
solutions / antiferromagnetic coupling / biradicals and
multiradicals).  It could be useful, however, to facilitate
interpretation of any open-shell UHF-type calculations.

Natorbs is designed as post-processing tool for the results of
quantum-chemical (QC) calculations. It was with the aim of being
independent on any particular QC package and indeed could be used with
many  of them. Natorbs reads the input data (geometry and MOs) either
using the cclib (http://cclib.sourceforge.net) library or via
Molden format (http://www.cmbi.ru.nl/molden).  Natorbs saves the output
orbitals (the desired flavour of natural orbitals) in Molden format, so
that they can be visualized with programs like Molden or Gabedit.

Note that the distinguising feature of Natorbs, that makes it
independent of any partcular QC package, is that it reconstructs the
overlap integrals of the atomic basis functions from the provided
molecular orbitals (LCAO coefficients). The obtained overlap integrals
are exact if all the virtuals are provided as input data or
approximate otherwise.

License
-------
Program Natorbs is made available free of charge under the terms of
the terms of the 3-clause BSD license.
Copyright 2021 Uniwersytet Jagielloński, Dr hab. Mariusz Radoń.
For details, see attached file LICENSE.txt .


Documentation
---------------
To get help and the list of options::

    natorbs --help

There is also a man page. To use it, make sure that
``(prefix)/share/man`` is included in yout ``MANPATH``.
This README file and the LICENSE file are provided in
``(prefix)/share/doc``.

Recommended Citation
--------------------
- Mariusz Radoń, *Natorbs v1.0.2*, Jagiellonian University, Krakow,
  Poland, 2021; available from https://tungsten.ch.uj.edu.pl/~mradon/natorbs

Further Information
-------------------
Definitions of natural/natural-spin orbitals can be found in
quantum-chemistry literature. Basically, they are defined as
eigenvectors of one-particle density or spin-density matrix,
respectively.

The connection between spin-unrestricted orbitals and
natural orbitals is explained in the seminal paper:

- A. Amos and G. Hall, *Proc. Roy. Soc. A*, **1961**, *263*, 483,
  doi: 10.1098/rspa.1961.0175

For description of the NOCV method see the following paper:

- M. Mitoraj and A. Michalak, *J. Mol. Model.*, **2007**, *13*, 347,
  doi: 10.1007/s00894-006-0149-4

The pairing property of NOCVs:

- M. Radon *Theor. Chem. Acc.*, **2008**, *120*, 337, doi:
  10.1007/s00214-008-0428-5

Papers mentioning applications of programs Natorbs, mainly the NOCV
stuff, can be found in the following papers:

- M. Radon, E. Broclawik, *J. Chem. Theory Comput.*, **2007**, *3*,
  728-734, doi 10.1021/ct600363a
- M. Radon, P. Kozyra, A. Stepniewski, J. Datka, E. Broclawik,
  *Can. J. Chem.*, **2013**, *91*, 538-543,
  doi: 10.1139/cjc-2012-0536
- P. Kozyra, M. Radon, J. Datka E. Broclawik *Struct. Chem.*, **2012**, *23*,
  1349-1356, doi: 10.1007/s11224-012-0050-y
- K. Gora-Marek, A. Stepniewski, M. Radon, E. Broclawik,
  *Phys. Chem. Chem. Phys.*, **2014**, *16*, 24089-24098,
  doi: 10.1039/C4CP03350G
- E. Broclawik, A. Stepniewski, M. Radon, *J. Inorg. Biochem.*, **2014**,
  *136*, 147-153, doi 10.1016/j.jinorgbio.2014.01.010