What is the keyword for Fukui function calculation in Gaussian 03? And where add this keyword?

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Corentin Lefebvre

Dear Ammar A. Ibrahim ,

I don't think Fukui function is available in Gaussian. Nevertheless, it is very easy to calculate via the use of other (free) softwares.

Starting from your *.fchk or your *.wfx/*.wfn file you could be interested in Multiwfn to carry out this kind of calculations and visualize your result:

http://sobereva.com/multiwfn/

Hope it could help you!

Gaurav Jhaa

You need to use additional software to calculate the Fukui function i.e. UCA-Fukui

Article Synthesized oxadiazole derivatives as benign agents for cont...

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https://www.youtube.com/watch?v=pPKJ8dSv7Bg&ab_channel=Dr.RAVIKUMARCHANDRASEKARAN

Tian Lu

There are very detailed examples in Multiwfn manual describing how to easily use Multiwfn in combination with Gaussian to calculate a wide variety of quantities defined in conceptual density functional theory, including Fukui function and condensed Fukui function. Please check Section 4.22 of Multiwfn manual, which can be freely download at http://sobereva.com/multiwfn.