CCL: Charge deomposition

 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"
 <owner-chemistry||ccl.net>
 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