Theory parameters#

Theory methods that construct headers, footers, or molecule specifications can take some keyword arguments (i.e. **kwargs). For these methods, you can use the parameters below. The value should be as specified.

ORCA:

  • ORCA_ROUTE (simple): list(str)

  • ORCA_BLOCKS (blocks): dict(list(str)) - keys are block names minus %

  • ORCA_COORDINATES: ignored

  • ORCA_COMMENT (comment): list(str)

Psi4:

  • PSI4_SETTINGS (settings): dict(setting_name: [value])

  • PSI4_BEFORE_GEOM (before_molecule): list(str)

  • PSI4_AFTER_JOB (after_job): list(str) $METHOD will be replaced with method name

  • PSI4_COMMENT (comment): list(str)

  • PSI4_MOLECULE (molecule): dict(str:list(str)) e.g. {‘symmetry’: [‘c1’]}

  • PSI4_COORDINATES (coordinates): dict() with keys: ‘coords’ - array of coordinates with one item for each atom ‘variables’ - list of name (str), value (float), is_angstrom (bool) tuples this is ignored if using a SAPTMethod with a low-spin combination of monomers

  • PSI4_JOB (job): dict(optimize/frequencies/etc: list(str $METHOD replaced w/ method))

  • PSI4_OPTKING (optking): dict(setting_name: [value])

Gaussian:

  • GAUSSIAN_PRE_ROUTE (link0): dict(list(str)) - keys are link0 minus %

  • GAUSSIAN_ROUTE (route): dict(list(str)) - e.g. {‘opt’: [‘NoEigenTest’, ‘Tight’]}

  • GAUSSIAN_COORDINATES (coordinates): list of coordinates and variables/constants

  • GAUSSIAN_CONSTRAINTS (constraints): list(str)

  • GAUSSIAN_GEN_BASIS (gen_basis): list(str) - only filled by BasisSet automatically when writing footer

  • GAUSSIAN_GEN_ECP (gen_ecp): list(str) - only filled by BasisSet automatically when writing footer

  • GAUSSIAN_POST (end_of_file): list(str)

  • GAUSSIAN_COMMENT (comment): list(str)

SQM:

  • SQM_COMMENT (comment): list(str)

  • SQM_QMMM (qmmm): dict()

Q-Chem:

  • QCHEM_MOLECULE (molecule): list(str) - $molecule section

  • QCHEM_REM (rem): dict(str:str) - $rem section

  • QCHEM_COMMENT (comment): list(str) - comments

  • QCHEM_SETTINGS (section): dict(str:str) - all other sections

xTB:

  • XTB_CONTROL_BLOCKS (xcontrol): dict - stuff in xcontrol file

  • XTB_COMMAND_LINE (command_line): dict(str:list) - command line stuff, values should be emtpy lists if the command line flag (key) has no arguments

CREST:

  • CREST_COMMAND_LINE (command_line): crest command line - see XTB_COMMAND_LINE