Multiwfn forum

Stefanos Zoidis

Member

Registered: 2022-04-14

Posts: 1

Coulomb repulsion

Dear MultiWFN Forum,

Is it possible to calculate the Coulomb repulsion between two protons in a molecule by using ORCA and MultiWFN?

Thank you very much for your help

Stefanos Zoidis

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Coulomb repulsion

Dear Stefanos Zoidis,

If they are bare protons, the Coulomb repulsion is simply 1/r, where r is their separation. If the protons carry some electrons, you may need to use Mayer's energy decomposition analysis or interacting quantum atoms (IQA) to study their Coulomb repulsion.

Best,

Tian