psi4.driver.cubeprop

psi4.driver.cubeprop(wfn, **kwargs)[source]

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

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>>> # [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)