psiresp.qcutils.QCWaveFunction
- pydantic model psiresp.qcutils.QCWaveFunction[source]
- Fields
- field qc_wavefunction: qcelemental.models.results.WavefunctionProperties [Required]
- field qcmol: qcel.models.Molecule [Required]
- generate_atom_combinations(n_combinations=None)
- get_hash()
- get_smarts_matches(smiles)
- qcmol_with_coordinates(coordinates, units='angstrom')
- to_smiles(mapped=True)
- property coordinates
- property n_atoms
- property rdmol