cubeprop

psi4.driver.cubeprop(wfn, **kwargs)

Evaluate properties on a grid and generate cube files.

New in version 0.5: wfn parameter passed explicitly

Returns:

None

Parameters:

wfn (Wavefunction) – set of molecule, basis, orbitals from which to generate cube files

Examples:

>>> # [1] Cube files for all orbitals
>>> E, wfn = energy('b3lyp', return_wfn=True)
>>> cubeprop(wfn)

>>> # [2] Cube files for density (alpha, beta, total, spin) and four orbitals
>>> #     (two alpha, two beta)
>>> set cubeprop_tasks ['orbitals', 'density']
>>> set cubeprop_orbitals [5, 6, -5, -6]
>>> E, wfn = energy('scf', return_wfn=True)
>>> cubeprop(wfn)