Multiwfn forum

Jyoti Bharti

Member

Registered: 2023-09-04

Posts: 1

ESP calculation using total density cube file

I have calculated total density cube file using FHI - aims for my periodic system.
Now I want to calculate ESP and visualize it . Can I use Multiwfn for this and if Yes how is this possible?

Thanks in Advance .

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: ESP calculation using total density cube file

Multiwfn doesn't support calculating ESP for periodic system. You have to use own capability of FHI-aims (I am not familiar with this code).