Multiwfn forum

paramusm

Member

Registered: 2021-08-16

Posts: 3

NICS Map

Dear Sir,

I have done the NICS calculations for a series of molecules having open-shell characteristics using Gaussian. I tried to develop NICS map based on the values extracted from gaussian (GIAO method) results. Please could you help me to develop the NICS map. It would be really grateful and your help is highly appreciated.

Thanks very much.

The model figure of NICS map is given below.

Last edited by paramusm (2021-08-16 22:36:23)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: NICS Map

This kind of map is known as ICSS (Iso-chemical shielding surface) map, Multiwfn can directly plot it, see Section 3.200.4 of Multiwfn manual for introduction of ICSS and Section 4.200.4 for example. Multiwfn is able to plot 1D (curve), 2D (plane) and 3D (isosurface) map of ICSS.

paramusm

Member

Registered: 2021-08-16

Posts: 3

Re: NICS Map

Dear Sir,

I am trying to develop the 2D NICS plots for a polymer containing 8 (D-A) octamer units. I made several attempts but failed to produce. May I know that is it possible to generate the same for a polymer molecule.

Looking forward to hear from you.

Thanks so much

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: NICS Map

I don't know how did you fail, I need more information. I also strongly suggest you to fully reproduce the ICSS example in Multiwfn manual first, if you can successfully reproduce that example, you will naturally know how to plot ICSS 1D/2D/3D map for any system, since all relevant details have been carefully mentioned.