Multiwfn forum

lsimon

Member

Registered: 2023-03-04

Posts: 7

large number of electrons during FASA analysis

I was trying to calculate the atomic an multipole moments in the "Fuzzy atomic space analysis" from a calculation done in ORCA5, but I noticed that the number of electrons is very large (several thousands for a small molecule that actually only includes 10 -and so it is determined by mutwfn when I load the molecule), and consequently the dipole moments, quadrupoles, etc, are also very very large.

What I am doing wrong? It seems that other functions are correctly calculated by multwfn.

Thanks

Luis

lsimon

Member

Registered: 2023-03-04

Posts: 7

Re: large number of electrons during FASA analysis

My bad! It turned out that I have not exported Multiwfnpath while running multfwn.... after doing it the problem (that was not dependent of using an ORCA file, since it also appeared with any of the files in the examples folder) was over!