From owner-chemistry@ccl.net Sat Mar  7 12:04:01 2020
From: "bonoit bonoit ablux13!A!gmail.com" <owner-chemistry * server.ccl.net>
To: CCL
Subject: CCL:G: Fukui
Message-Id: <-53997-200307120231-8263-3KlqE70DYSw7prTvFdNVUw * server.ccl.net>
X-Original-From: bonoit bonoit <ablux13 * gmail.com>
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Date: Sat, 7 Mar 2020 18:02:23 +0100
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Sent to CCL by: bonoit bonoit [ablux13 a gmail.com]
Dear Tian Lu,

Thank you for your reply. I use Gaussian 09 to optimie the three
structures (neutral, anionic abnd cationic froms) and then I calculate
fukui indices manually using Excel. For example for the anionic, using
the NPA analysis we get three tables in the output file. A table of
NPA population, a second table for the alpha orbitals and finally a
table for the beta orbitals. Thus, my question was about which of the
table of values I can or have to use to calculate the Fukuis.

Best regards,

Benoit



2020-03-07 0:31 UTC+01:00, Tian Lu sobereva~~sina.com <owner-chemistry++ccl.net>:
>
> Sent to CCL by: "Tian  Lu" [sobereva%x%sina.com]
> Dear Benoit,
>
>
> Please first note that using NPA charge to compute condensed Fukui function
> is deprecated. Using Hirshfeld charge is more recommended for this purpose,
> this point is well demonstrated in Theoretical Chemistry Accounts 138, 124
> (2019).
>
>
> I don't know what is the "tables" you referred to and which program was
> employed by you. Detailed step of calculation of condensed Fukui function
> can be found in Section 4.7.3 of manual of Multiwfn program
> (http://sobereva.com/multiwfn), I suggest you check it and follow the
> example, I believe your doubts will be eliminated. By the way, Multiwfn has
> a very easy-to-use function dedicated to automatically calculating condensed
> Fukui function and numerous various other quantities defined in the
> framework of conceptual density functional theory, see 4.100.16 of Multiwfn
> manual for example, I think it should be useful for you.
>
>
> --------------------------------
>
> Best regards,
>
>
> Dr. Tian Lu
> Beijing Kein Research Center for Natural Sciences, Beijing, P. R. China
> http://www.keinsci.com
>
>
> ----- Original Message -----
>
> Sent to CCL by: "Benoit Gearald" [ablux13]_[gmail.com]
> Dear CCLers,
> I would like enquire about the NPA (natural population analysis) when doing
> the Fukui calculations. For the cationic and anionic state of a molecule,
> in the output we can see there some tables (alpha and beta) of charge for
> each atom. Lets say for the anionic one, we can use the charges from the
> table given the total (in which the charge is -1) or from the table at the
> end in which also the charge is -1 (alpha). Please I need an explanation to
> make this clear in my mind.
> Best regards,
> Benoit>
>
>