Multiwfn forum / Laplacian along bond paths

Re: Laplacian along bond paths

dummy@example.com (redfox1995) — Sun, 12 Feb 2023 10:18:26 +0000

I am blind, thanks a lot!

Re: Laplacian along bond paths

dummy@example.com (sobereva) — Sat, 11 Feb 2023 22:52:54 +0000

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.

Laplacian along bond paths

dummy@example.com (redfox1995) — Sat, 11 Feb 2023 18:05:04 +0000

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!