psiresp.qm.PCMOptions

pydantic model psiresp.qm.PCMOptions

Fields:

• cavity_area (float)

• cavity_mode (Literal['Implicit'])

• cavity_radii_set (Literal['Bondi', 'UFF', 'Alinger'])

• cavity_scaling (bool)

• cavity_type (Literal['GePol'])

• medium_solvent (Literal['water'])

• medium_solver_type (Literal['CPCM', 'IEFPCM'])

field cavity_area: float = 0.3

field cavity_mode: Literal['Implicit'] = 'Implicit'

field cavity_radii_set: Literal['Bondi', 'UFF', 'Alinger'] = 'Bondi'

field cavity_scaling: bool = True

field cavity_type: Literal['GePol'] = 'GePol'

field medium_solvent: Literal['water'] = 'water'

field medium_solver_type: Literal['CPCM', 'IEFPCM'] = 'CPCM'

generate_keywords()

Generate QCSchema-compatible set of keywords specifying PCM solvent options

Return type:

Dict[str, str]

get_hash()

to_psi4_string()

Generate an input string for Psi4’s PCM input

Return type:

str