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

Notes

• A description of the FCHK format is http://wild.life.nctu.edu.tw/~jsyu/compchem/g09/g09ur/f_formchk.htm
• The allowed headers for methods are general and limited, i.e., “Total SCF|MP2|CI|CC Density”, so “CC” is always used for the post-HF case.

Examples:

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