- psi4.driver.fchk(wfn, filename, *, debug=False, strict_label=True)¶
Function to write wavefunction information in wfn to filename in Gaussian FCHK format.
New in version 0.6.
Wavefunction) – set of molecule, basis, orbitals from which to generate fchk file
str) – destination file name for FCHK file
bool) – returns a dictionary to aid with debugging
bool) – If true set a density label compliant with what Gaussian would write. A warning will be printed if this is not possible. Otherwise set the density label according to the method name.
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”, PSI4 will try to find the right one for the current calculation. If strict_label=False the PSI4 method name will be used as label.
Not all theory modules in PSI4 are compatible with the FCHK writer. A warning will be printed if a theory module is not supported.
Caution! For orbital-optimized correlated methods (e.g. DCT, OMP2) the ‘Orbital Energy’ field contains ambiguous data.
>>> #  FCHK file for DFT calculation >>> E, wfn = energy('b3lyp', return_wfn=True) >>> fchk(wfn, 'mycalc.fchk')
>>> #  FCHK file for correlated densities >>> E, wfn = gradient('ccsd', return_wfn=True) >>> fchk(wfn, 'mycalc.fchk')
>>> #  Write FCHK file with non-standard label. >>> E, wfn = gradient('mp2.5', return_wfn=True) >>> fchk(wfn, 'mycalc.fchk', strict_label=False)