Multiwfn forum

sedsil

Member

Registered: 2024-11-18

Posts: 1

on Fukui functions-hirshfeld charge

Dear Professor,

I want to calculate the Fukui indexes by using Multiwfn.  I have independently calculated  N.wfn, N-1.wfn, and N+1.wfn from Multiwfn using Gaussian software. When opening the multiwfn software, which one is the first input file? Secondly, I want to use the files  "N.wfn, N-1.wfn, and N+1.wfn" that I have obtained separately from the multiwfn, which is not interactive with the gaussian software. How can I do ?
Could you tell me the necessary steps?
Your Sincerely,
Sedsil

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: on Fukui functions-hirshfeld charge

Dear Sedsil,

Just put the three files in current folder, boot up Multiwfn and load any one of them, then enter main function 22, choose "2 Calculate various quantitative indices" to calculate various indices including condensed Fukui function, or choose "3 Calculate grid data of Fukui function, dual descriptor and related functions" to visualize Fukui function.

Best,

Tian