psi4.driver.fchk

psi4.driver.fchk(wfn, filename)[source]

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