Multiwfn forum

paramusm

Member

Registered: 2021-08-16

Posts: 3

ICSS Map-Figure generation

Is it possible to get the 2D ICSS Map of the molecules in the desired colors except listed in the multiwfn program as shown above. It would be grateful if you could help me to change the colors from intense to mild.

Thanks very much.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,764

Website

Re: ICSS Map-Figure generation

Please check Section 4.200.4 of Multiwfn manual on how to perform ICSS analysis. I also have a blog article written in Chinese://www.umsyar.com/216

As you can see, Multiwfn is able to plot 2D color-filled ICSS map via main function 4 based on interpolation of 3D ICSS grid data. In the post-process menu, you can find an option "19 Set color transition", by which you can set color transition method. You can also export 2D plane data to plain text file via option "-6 Export the current plane data to plane.txt in current folder" and then plot the map via e.g. Origin, Sigmaplot...