<![CDATA[Multiwfn forum / Coulomb repulsion]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=659 Fri, 15 Apr 2022 18:14:04 +0000 FluxBB <![CDATA[Re: Coulomb repulsion]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=2437#p2437 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

]]> Fri, 15 Apr 2022 18:14:04 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=2437#p2437 <![CDATA[Coulomb repulsion]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=2435#p2435 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

]]> Thu, 14 Apr 2022 16:32:38 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=2435#p2435