Multiwfn forum

kjelljorner

Member

Registered: 2022-06-15

Posts: 11

Calculating Hirshfeld weights for point list

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.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Calculating Hirshfeld weights for point list

"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.

kjelljorner

Member

Registered: 2022-06-15

Posts: 11

Re: Calculating Hirshfeld weights for point list

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