Multiwfn forum / Calculating Hirshfeld weights for point list

Re: Calculating Hirshfeld weights for point list

dummy@example.com (kjelljorner) — Wed, 26 Oct 2022 17:35:01 +0000

Many thanks for the fast reply. I have tried the recipe with "iuserfunc" and "uservar" and it seems to work perfectly.

Re: Calculating Hirshfeld weights for point list

dummy@example.com (sobereva) — Tue, 25 Oct 2022 16:02:32 +0000

"112" is a very special option and incompatible with this situation.

Please check Section 2.7 of Multiwfn manual, you will find

So, you should set "uservar" in settings.ini to the index of the atom of interest, and set "iuserfunc" in settings.ini to 910. Then after entering main function 5, select real-space function 100, Hirshfeld atomic weight of the atom of interest will later be calculated for uniform grid or the points you directly provided.

Calculating Hirshfeld weights for point list

dummy@example.com (kjelljorner) — Tue, 25 Oct 2022 15:05:51 +0000

I'm trying to calculate Hirshfeld weights for a user-specified point list. That corresponds to the options

5 -> 112 -> 1-num atoms -> 2 -> 100 -> name of input file -> name of output file

The computed weights for all points in the output file are zero. In the end I want to get the weights for individual atoms, but the sum of all atoms should be 1 for all points in space so it is a good diagnostic whether the algorithm works or not.

The same problem appears for the Becke weights.