Multiwfn forum

nico

Member

Registered: 2020-05-27

Posts: 8

Population analysis in AIM basins

Hi,

is it possible to decompose the MOs into their contribution to each of the AIM basins?

I feel like it should be possible to extract the information from the AOM.txt that can be generated in the "17 Basin analysis" menu, but the basins are not available in the menu "8 Orbital composition analysis".

Is it possible to get a similarly concise output for the orbital compositions as in, say, the Hirshfeld partitioning?

Best and thanks in advance,
nico

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,776

Website

Re: Population analysis in AIM basins

This feature has not been implemented, because AIM partition is much more expensive than Hirshfeld while the orbital composition calculated under AIM partition doesn't have special advantage.

However, since you need this feature, I will write a corresponding function in Multiwfn these days. When it is ready to use I will inform you here.

nico

Member

Registered: 2020-05-27

Posts: 8

Re: Population analysis in AIM basins

This would be very nice, thanks a lot!

I believe it would be very valuable to asses some other analysis methods that rely on orbitals such as LOBA. Hirshfeld partitioning might not be flexible enough for a very asymmetric atom environment and this could be tested with the AIM population.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,776

Website

Re: Population analysis in AIM basins

I have updated Multiwfn 3.7(dev) on Multiwfn website today, now orbital composition analysis is available based on AIM partition via subfunction 11 of the basin analysis module. Please check Section 4.8.6 of newly updated manual for example.

nico

Member

Registered: 2020-05-27

Posts: 8

Re: Population analysis in AIM basins

It works like a charm, thank you very much!

Note this should technically say `basin` instead of `atom`:
-4: Export composition of every atom in every orbital to orbcomp.txt

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,776

Website

Re: Population analysis in AIM basins

It works like a charm, thank you very much!

Note this should technically say `basin` instead of `atom`:
-4: Export composition of every atom in every orbital to orbcomp.txt

You are right, I will make change.