Multiwfn forum

sonalis

Member

Registered: 2023-02-25

Posts: 13

Hole-electron interaction energy

Hello. Greetings!
I want to calculate the factors affecting hole-electron interaction energy (i) hole-electron overlap and (ii) reciprocal of hole-electron distance. These terms have been quantified in Phys. Chem. Chem. Phys., 2015, 17, 9248-9257 (image attached). But I am unclear and unable to find the same in the software manual. I request you to suggest the section to read these terms and please shed some light on the same.
Thank you.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,760

Website

Re: Hole-electron interaction energy

The hole-electron analysis proposed by me and implemented in Multiwfn is able to calculate overlap between hole and electron, as well as centroid distance between hole and electron. Please check Section 3.21.1 of Multiwfn manual for theoretical background, and Section 4.18.1 of manual for calculation example.