Calculate Fukui function

Dear PSI4 community,

I would like to know how to get Fukui functionwith psi4 if available.
Any suggestion, advice and comment will be greatly appreciated.


There is no build-in feature for those.
Possible route is to go via MultiWFN and e.g. molden files.

I remember there being multiple definitions and/or ways to calculate them.
If the ingredients are all available perhaps a psi4numpy implementation could be stitched together.
Do you have a good reference?

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You can use Multiwfn ( to calculate Fukui function, please follow the example given in Section 4.5.4 of the Multiwfn manual. My previous test showed that Multiwfn is incompatible with the .molden file produced by PSI4 (I am not sure if this feature has changed in recent release of PSI4), while the .fchk file produced by PSI4 works fine for Multiwfn. So, please use .fchk as input file of Multiwfn. This kind of file can be easily generated by PSI4 by adding following lines into input file (assume that HF/DFT is used).

energy, wfn = energy(β€˜scf’, return_wfn=True)
fchk_writer = psi4.FCHKWriter(wfn)

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