From owner-chemistry@ccl.net Fri Mar 6 18:49:01 2020 From: "Tian Lu sobereva~~sina.com" To: CCL Subject: CCL: Fukui Message-Id: <-53996-200306183102-20086-KVxv/chnu9XZDecI+fRKAw/./server.ccl.net> X-Original-From: "Tian Lu" Date: Fri, 6 Mar 2020 18:31:00 -0500 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