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