Multiwfn forum

AlessioM

Member

Registered: 2022-10-11

Posts: 11

Superdelocalizability index

Good morning to everyone

First of all thanks to the developers of Multiwfn works very well.

I have one question about superdelocalizability index:

As reported in the manual those index can be calculate for closed shell system, for my case i need that also for open shell system (because in our study we would like to compare them with semiempirical calculation) someone can help me?

thank you

bye!

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Superdelocalizability index

I didn't notice definition of superdelocalizability index for open-shell systems from the papers I have seen, if you have any paper containing formula of this index for open-shell system, please let me know.