Multiwfn forum / Hole-electron/hole-only distribution

Re: Hole-electron/hole-only distribution

dummy@example.com (Abdulrahman Allangawi) — Sun, 02 Mar 2025 14:14:12 +0000

Thanks a lot.

Re: Hole-electron/hole-only distribution

dummy@example.com (sobereva) — Thu, 27 Feb 2025 16:34:54 +0000

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)

Hole-electron/hole-only distribution

dummy@example.com (Abdulrahman Allangawi) — Thu, 27 Feb 2025 16:29:43 +0000

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