CCL:G: Fukui

 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>
 >
 >