oeprop¶
- psi4.driver.oeprop(wfn, *args, **kwargs)[source]¶
Evaluate one-electron properties.
- Returns
None
- Parameters
wfn (
Wavefunction) – set of molecule, basis, orbitals from which to compute properties
How to specify args, which are actually the most important
- Parameters
title (str) – label prepended to all psivars computed
wfn (psi4.core.Wavefunction) –
- Examples
>>> # [1] Moments with specific label >>> E, wfn = energy('hf', return_wfn=True) >>> oeprop(wfn, 'DIPOLE', 'QUADRUPOLE', title='H3O+ SCF')
