Multiwfn forum

sahop

Member

Registered: 2021-08-28

Posts: 3

perform NCI just for intermolecular interactions using multiwfn

Hi

I am trying to perform the NCI for some molecules. but in the final image become too crowded. Is it possible to clean the image from the intramolecular surfaces?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: perform NCI just for intermolecular interactions using multiwfn

It is strongly suggested to use IGM (independent gradient model) or IGMH (IGM based on Hirshfeld partition), in these analyses you can only visualize interactions between two or more specific fragments, and hence isosurfaces corresponding to intramolecular interactions can be completely avoided. See Section 3.23.5 and Section 3.23.6 for introduction of IGM and IGMH, respectively. Also see Section 4.20.10 and Section 4.20.11 for their examples.

IGMH has evidently better graphical effect than IGM and it is dependent of wavefunction (like NCI), while IGM is cheaper and only requires structure information (like promolecular NCI).