<![CDATA[Multiwfn forum / on Fukui functions-hirshfeld charge]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=1555 Mon, 18 Nov 2024 21:21:25 +0000 FluxBB <![CDATA[Re: on Fukui functions-hirshfeld charge]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=4696#p4696 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

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Mon, 18 Nov 2024 21:21:25 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=4696#p4696
<![CDATA[on Fukui functions-hirshfeld charge]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=4695#p4695 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

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Mon, 18 Nov 2024 15:26:56 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=4695#p4695