oeprop¶
- psi4.driver.p4util.oeprop(wfn, *args, **kwargs)[source]¶
Evaluate one-electron properties.
- Returns:
None
- Parameters:
wfn (
Wavefunction
) – set of molecule, basis, orbitals from which to compute propertiesargs (
List
[str
]) – Arbitrary-number of properties to be computed from wfn. See Available One-Electron Properties.title (str) – label prepended to all psivars computed
- Examples:
>>> # [1] Moments with specific label >>> E, wfn = energy('hf', return_wfn=True) >>> oeprop(wfn, 'DIPOLE', 'QUADRUPOLE', title='H3O+ SCF')