<![CDATA[Multiwfn forum / Fukui function in "frozen core approximation"]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=753 Fri, 16 Dec 2022 05:57:23 +0000 FluxBB <![CDATA[Re: Fukui function in "frozen core approximation"]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=2890#p2890 Dear Alessio,

You should use orbital composition analysis module to analyze contributions of various atoms to HOMO and LUMO. Please check Section 4.8 of Multiwfn manual for example.

Best regards,

Tian

]]> Fri, 16 Dec 2022 05:57:23 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=2890#p2890 <![CDATA[Fukui function in "frozen core approximation"]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=2887#p2887 Dear Prof. Tian Lu

I have calculated condensed fukui function as in the example 4.22 (Phenol molecule) with finite difference method approach.

Is there any way to calculate fukui function with "frozen core approximation" with multiwfn ?
(i.e homo density for electrophilic attacks and lumo density for nucleophilic attacks calculation?)

If not possible, where can i extract those values?

I appreciate a lot !

Best regards !

Alessio

]]> Thu, 15 Dec 2022 14:38:26 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=2887#p2887