fchk

psi4.driver.fchk(wfn, filename)

Function to write wavefunction information in wfn to filename in Gaussian FCHK format.

New in version 0.6.

Returns:

None

Parameters:

• filename (string) – destination file name for FCHK file
• wfn (Wavefunction) – set of molecule, basis, orbitals from which to generate fchk file

Examples:

>>> # [1] FCHK file for DFT calculation
>>> E, wfn = energy('b3lyp', return_wfn=True)
>>> fchk(wfn, 'mycalc.fchk')