psiresp.qm.QMEnergyOptions
- pydantic model psiresp.qm.QMEnergyOptions[source]
- Fields
- field basis: Literal['sto-3g', '3-21g', '6-31g', '6-31+g', '6-31++g', '6-31g(d)', '6-31g*', '6-31+g(d)', '6-31+g*', '6-31++g(d)', '6-31++g*', '6-31g(d,p)', '6-31g**', '6-31+g(d,p)', '6-31+g**', '6-31++g(d,p)', '6-31++g**', 'aug-cc-pVXZ', 'aug-cc-pV(D+d)Z', 'heavy-aug-cc-pVXZ'] = '6-31g*'
QM basis set for optimizing geometry and calculating ESPs
- field method: Literal['scf', 'hf', 'b3lyp', 'pw6b95', 'ccsd', 'ccsd(t)', 'fno-df-ccsd(t)', 'pbe', 'pbe-d3', 'pbe-d3bj', 'm06-2x', 'pw6b95-d3bj'] = 'hf'
QM method for optimizing geometry and calculating ESPs
- field pcm_options: Optional[psiresp.qm.PCMOptions] = None
Implicit solvent for QM jobs, if any.