Multiwfn forum

Abhishek

Member

Registered: 2023-12-17

Posts: 2

calculating the electrostatic potential using multiwfn in 3D space.

How to calculate the electron density distribution for each Molecular orbitals of dianion Oxygen atom using B3LYP in Gaussian03 and multiwfn?
I ultimately need to calculate the electrostatic potential between the monoanion oxygen and the electron present at certain "r" distance. I need the quantitative values and a 3d plot of the potential generated as "r" changes in the 3D space.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: calculating the electrostatic potential using multiwfn in 3D space.

I don't well understand your question. If you just need to study electrostatic potential (ESP), you do not need to study electron density distribution of MOs.

Multiwfn is able to plot ESP as curve map, plane map and isosurface map using main functions 3, 4 and 5, see Sections 4.3, 4.4 and 4.5 in Multiwfn manual for examples, respectively.