Multiwfn forum / Analysis of valence electron density for open-shell molecules

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

dummy@example.com (Anjali Ganai) — Fri, 03 Mar 2023 10:17:38 +0000

Many many thanks for the help.

Regards,
Anjali

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

dummy@example.com (sobereva) — Fri, 03 Mar 2023 09:49:04 +0000

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

Analysis of valence electron density for open-shell molecules

dummy@example.com (Anjali Ganai) — Fri, 03 Mar 2023 07:26:32 +0000

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