Multiwfn forum

rodrigocormanich

Member

Registered: 2025-02-21

Posts: 4

ELF-alpha and ELF-beta

Is there a way to calculate ELF-alpha and ELF-beta in Multiwfn?
Thanks in advance

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,927

Website

Re: ELF-alpha and ELF-beta

If you mean the ELF contributed by alpha electrons and by beta electrons respectively, it is possible.
For example, to calculate ELF-beta, first go to subfunction 26 of main function 6, set occupation number of all alpha orbitals to 0, then perform ELF calculation as usually, you will obtain what you need. Note that after loading input file for an open-shell system, Multiwfn directly shows the range of alpha and beta orbitals on screen.

rodrigocormanich

Member

Registered: 2025-02-21

Posts: 4

Re: ELF-alpha and ELF-beta

Thank you for the prompt reply!
What I meant is to plot ELF-alpha and ELF-beta as in the following paper:

https://onlinelibrary.wiley.com/doi/ful … /qua.10515

It should be interesting to plot ELF-alpha since ELF does not show a basin for an unpaired electron as in CH3 radical

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,927

Website

Re: ELF-alpha and ELF-beta

If you follows my steps mentioned earlier, you will be able to plot ELF for a specific spin. Just set occupation number of all beta orbitals to zero before plotting ELF in the regular way, you will obtain ELF-alpha map.

rodrigocormanich

Member

Registered: 2025-02-21

Posts: 4

Re: ELF-alpha and ELF-beta

Thank you,
I have just succesfully ploted ELF-alpha of CH3 radical: