From owner-chemistry%!at!%ccl.net Tue Jul 21 03:16:01 2020 From: "Tian Lu sobereva-*-sina.com" To: CCL Subject: CCL: Charge deomposition Message-Id: <-54146-200721024149-4663-IzP3ZEMbqr/lzbUkLbIBkA . server.ccl.net> X-Original-From: "Tian Lu" Date: Tue, 21 Jul 2020 02:41:46 -0400 Sent to CCL by: "Tian Lu" [sobereva%a%sina.com] Dear Partha, Result of charge decompositiona analysis (CDA) is dependent of choice of reference state of the fragments. In your case, it is best to view C6H5 and Cl as radicals, namely using charge of 0 and spin multiplicity of 2 for both fragments. Then in the CDA analysis of Multiwfn, you should flip spin of the Cl fragment. BTW, assume that your purpose is to study details of charge transfer between C6H5+ and Cl-, evidently their charges should be 1 and -1, respectively, and both spin multiplicities should be 1. If you have additional questions about Multiwfn, I suggest you post on Multiwfn official forum (http://sobereva.com/wfnbbs), I check this forum very frequently and thus your questions can always be answered quickly. -------------------------------- Best regards, Dr. Tian Lu Beijing Kein Research Center for Natural Sciences, Beijing, P. R. China ----- Original Message ----- > From: "Partha Sengupta anapspsmo:_:gmail.com" Subject: CCL: Charge deomposition Date: 2020-07-20 14:34 Sir, I have to calculate charge decomposition of C6H5Cl using Multiwfn. For the total molecule charge is 0 with multiplicity 1. Now what will be the charge and multiplicity for "C6H5" fragment and "Cl" fragment. Waiting for response. Partha. -- Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan