Re: Extracting ESP Along a Line

dummy@example.com (sobereva) — Wed, 21 May 2025 07:40:13 +0000

You just need one wavefunction file. After loading it into Multiwfn, you can easily use main function 3 to plot ESP along a specific line. See Section 4.3 of Multiwfn manual for examples of using main function 3.

Extracting ESP Along a Line

dummy@example.com (Ainosya) — Wed, 21 May 2025 05:05:29 +0000

Hello,

I have a CI system for which I would like to obtain the electrostatic potential (ESP) along a line.
More precisely, I want to plot the ESP along a line approaching my system with a charge of -1.

Is there a way to do this using Multiwfn?

My guess is that I need to generate several .fchk files at various distances using Gaussian, but it's still unclear to me how to extract the ESP value, since Multiwfn typically plots the isosurface directly.

Thank you

Multiwfn forum / Extracting ESP Along a Line

Re: Extracting ESP Along a Line

Extracting ESP Along a Line