Dear Reza,

You can use main function 13 to screen isosurfaces in unwanted regions, see Section 4.13.4 of Multiwfn manual for example.

Alternatively, you can use IGMH (independent gradient model based on Hirshfeld partition) proposed by me instead of NCI. In IGMH you can arbitrarily define two or more fragments, only isosurfaces corresponding to the interactions between specific fragments will be shown. See Section 4.20.11 of manual for example of IGMH. IGMH is much more flexible and controllable than NCI.

Best regards,

Tian

Dear Prof. Tian Lu,

I know how to make AIM+NCI plot as you explained in your video. I would like to know if we can remove unwanted NCI interactions and just keep those isosurface between the atoms with critical point in the AIM+NCI plot.
Sometimes the combination of NCI plot along with the AIM is crowded.

Regards,

Reza