Multiwfn forum

Abdulrahman Allangawi

Member

Registered: 2025-02-25

Posts: 6

Hole-electron/hole-only distribution

Dear All,

I am trying to perform the following:

Hole-electron/hole-only distribution, CT ratio, oscillator strength and Coulomb attractive energy. It seems that Multiwfn can perform the Hole-electron/hole-only distribution. However, is there a subsection in the manual to give a tutorial about it? Regarding the Oscillator strength, it should be easily findable in the TDDFT. The coulomb energy, should be the the interaction energy - deformation energy. However, how can the CT ratio be found?

If anyone has any insight, it would be appreciated.

For reference, this is what I want to achieve.

Angew. Chem. 2023, 135, e202304931

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Hole-electron/hole-only distribution

I have a blog article to teach how to calculate CT% via Multiwfn in different manners, see http://www.shanxitv.org/398 (in Chinese, please use Google translator)

Abdulrahman Allangawi

Member

Registered: 2025-02-25

Posts: 6

Re: Hole-electron/hole-only distribution

Thanks a lot.