Multiwfn forum

Anjali Ganai

Member

Registered: 2022-08-17

Posts: 13

Analysis of valence electron density for open-shell molecules

Hello,

In section 4.6.2 valence electron density analysis for closed-shell molecules have been discussed with example.
I was wondering how the analysis of valence electron density of open-shell molecules could be carried out. It would be helpful if an example for working with open-shell moelcules could be provided.

Regards,
Anjali

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,760

Website

Re: Analysis of valence electron density for open-shell molecules

Dear Anjali,

The procedure is exactly the same as closed-shell case.

If you need to manually change orbital occupancy, note that the indices of the beta orbitals appears after the alpha ones. After loading wavefunction file, you can directly found the index range of alpha and beta orbitals on screen.

Best regards,

Tian

Anjali Ganai

Member

Registered: 2022-08-17

Posts: 13

Re: Analysis of valence electron density for open-shell molecules

Many many thanks for the help.

Regards,
Anjali