oeprop

psi4.driver.oeprop(wfn, *args, **kwargs)

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 (string) – 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')