Package: resultsFile
resultsFilePython interface to read output files of quantum chemistry programsTo add a module to read a new kind of output file, just add a file
in theModulesdirectory.Using the libraryExample (resultsFileis supposed to be in yoursys.path):importresultsFilefile=resultsFile.getFile("g09_output.log")print('recognized as',str(file).split('.')[-1].split()[0])print(file.mo_sets)ConstraintsGaussian09GFPRINT: Needed to read the AO basis setpop=Full: Needed to read all the MOs#p CAS(SlaterDet): CAS-SCI CI coefficientsWhen doing a CAS with Gaussian, first do the Hartree-Fock calculation saving the checkpoint
file and then do the CAS in a second calculation.GAMESS-USFor MCSCF calculations, first compute the MCSCF single-point wave function with
the GUGA algorithm. Then, put the the MCSCF orbitals (of the.datfile) in
the GAMESS input file, and run a single-point GUGA CI calculation with the
following keywords:PRTTOL=0.0001in the$GUGDIAgroup to use a threshold of 1.E-4 on the CI coefficientsNPRT=2in the$CIDRTgroup to print the CSF expansions in terms of Slater determinantsPRTMO=.T.in the$GUESSgroup to print the molecular orbitalsMolpro (deprecated)print, basis;:  Needed to read the AO basis setgprint,orbital;: Needed to read the MOsgprint,civector; gthresh,printci=0.;: Needed to read the CI coefficientsorbprint: Ensures all the MOs are printedAn RHF calculation is mandatory before any MCSCF calculation, since some
information is printed only the RHF section. Be sure to printallmolecular
orbitals using theorbprintkeyword, and to use the same spin multiplicity
and charge between the RHF and the CAS.DebuggingAny module can be run as an stand-alone executable. For example:$ resultsFile/Modules/gamessFile.py

    resultsFile version 1.0, Copyright (C) 2007 Anthony SCEMAMA
    resultsFile comes with ABSOLUTELY NO WARRANTY; for details see the
    gpl-license file.
    This is free software, and you are welcome to redistribute it
    under certain conditions; for details see the gpl-license file.

Usage:
------

resultsFile/Modules/gamessFile.py [options] file

Options:
--------

  --date                      :  When the calculation was performed.
  --version                   :  Version of the code generating the file.
  --machine                   :  Machine where the calculation was run.
  --memory                    :  Requested memory for the calculation.
  --disk                      :  Requested disk space for the calculation.
  --cpu_time                  :  CPU time.
  --author                    :  Who ran the calculation.
  --title                     :  Title of the run.
  --units                     :  Units for the geometry (au or angstroms).
  --methods                   :  List of calculation methods.
  --options                   :  Options given in the input file.
  --spin_restrict             :  Open-shell or closed-shell calculations.
  --conv_threshs              :  List of convergence thresholds.
  --energies                  :  List of energies.
  --one_e_energies            :  List of one electron energies.
  --two_e_energies            :  List of two electron energies.
  --ee_pot_energies           :  List of electron-electron potential energies.
  --Ne_pot_energies           :  List of nucleus-electron potential energies.
  --pot_energies              :  List of potential energies.
  --kin_energies              :  List of kinetic energies.
  --virials                   :  Virial ratios.
  --point_group               :  Symmetry used.
  --num_elec                  :  Number of electrons.
  --charge                    :  Charge of the system.
  --multiplicity              :  Spin multiplicity of the system.
  --nuclear_energy            :  Repulsion of the nuclei.
  --dipole                    :  Dipole moment
  --geometry                  :  Atom types and coordinates.
  --basis                     :  Basis set definition
  --mo_sets                   :  List of molecular orbitals
  --mo_types                  :  Types of molecular orbitals (canonical, natural,...)
  --mulliken_mo               :  Mulliken atomic population in each MO.
  --mulliken_ao               :  Mulliken atomic population in each AO.
  --mulliken_atom             :  Mulliken atomic population.
  --lowdin_ao                 :  Lowdin atomic population in each AO.
  --mulliken_atom             :  Mulliken atomic population.
  --lowdin_atom               :  Lowdin atomic population.
  --two_e_int_ao              :  Two electron integrals in AO basis
  --determinants              :  List of Determinants
  --num_alpha                 :  Number of Alpha electrons.
  --num_beta                  :  Number of Beta electrons.
  --closed_mos                :  Closed shell molecular orbitals
  --active_mos                :  Active molecular orbitals
  --virtual_mos               :  Virtual molecular orbitals
  --determinants_mo_type      :  MO type of the determinants
  --det_coefficients          :  Coefficients of the determinants
  --csf_mo_type               :  MO type of the determinants
  --csf_coefficients          :  Coefficients of the CSFs
  --symmetries                :  Irreducible representations
  --occ_num                   :  Occupation numbers
  --csf                       :  List of Configuration State Functions
  --num_states                :  Number of electronic states
  --two_e_int_ao_filename     :  
  --one_e_int_ao_filename     :  
  --atom_to_ao_range          :  
  --gradient_energy           :  Gradient of the Energy wrt nucl coord.
  --text                      :  
  --uncontracted_basis        :  
  --uncontracted_mo_sets      :