psiresp.qcutils.QCWaveFunction

pydantic model psiresp.qcutils.QCWaveFunction[source]
Fields
field basis: str [Required]
field energy: float [Required]
field n_alpha: int [Required]
field qc_wavefunction: qcelemental.models.results.WavefunctionProperties [Required]
field qcmol: qcel.models.Molecule [Required]
classmethod from_atomicresult(result)[source]
classmethod from_qcrecord(qcrecord)[source]
generate_atom_combinations(n_combinations=None)
get_density_ordering()[source]
get_hash()
get_smarts_matches(smiles)
qcmol_with_coordinates(coordinates, units='angstrom')
reconstruct_density()[source]
to_smiles(mapped=True)
property coordinates
property n_atoms
property rdmol