Multiwfn forum

redfox1995

Member

Registered: 2023-02-11

Posts: 2

Laplacian along bond paths

Hello everyone,

I am sorry if this has been posted or asked somewhere and I tried my best (30 minutes) to find an answer to my problem but figured I might just ask this awesome forum instead.

Is there any way to generate the information of Laplacian values along a bond path instead of the default interatomic shortest distance (I assume)?

The reason I want this rather than along the interatomic shortest distance is that I want to investigate banana shaped bonds and there the laplacian differs strongly between those choices.

Thank you very much in advance and again, I am very sorry if this is kind of obvious, I am very new to this software...

All the best!

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Laplacian along bond paths

Multiwfn is able to plot any supported real space function along a bond path, including Laplacian of electron density. Please check Section "4.2.3 Plot real space function along bond path" of Multiwfn manual for example.

redfox1995

Member

Registered: 2023-02-11

Posts: 2

Re: Laplacian along bond paths

I am blind, thanks a lot!