From owner-chemistry@ccl.net Thu Feb 9 13:38:00 2006 From: "Nuno A. G. Bandeira nuno.bandeira|ist.utl.pt" To: CCL Subject: CCL:G: Fukui functions Message-Id: <-30832-060209130829-13753-pp8Ev+FSnO+OYJOaOQAMvw#,#server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Thu, 09 Feb 2006 18:08:17 +0000 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira:+:ist.utl.pt] Godefroid Gahungu ggahungu##yahoo.fr wrote: > I am attempting a calculation of the condensed Fuikui functions and to my knowledge, these can be calculated using the simple procedure (based on. Mulliken population analysis) given by Yang and Mortier [W. Yang, W. J. Mortier, J. Am. Chem. Soc. 1986, 108, 5708-5711]. It seems that for a system of N electrons, independent calculations are to be made for corresponding N-1, N, and N+1 electron systems with the same molecular geometry. Mulliken population analysis should yield (gross charges) > qk(N-1), qk(N),and qk(N + 1) for all atoms k which are to be used in these calculations. > So, could anyone provide me with some details (from the preparation of the Gaussian input file to the extraction of the necessary data from the output) to be executed in order to do this!!! Arguslab (www.planaria-software.com) can automatically make you an input file for Gaussian. I wouldn't trust Mulliken charges if I were you. It's better that you use NPA or Hirshfeld charges. cheers, -- Nuno A. G. Bandeira, AMRSC Graduate researcher and molecular sculptor Inorganic and Theoretical Chemistry Group, Faculty of Science University of Lisbon - C8 building, Campo Grande, 1749-016 Lisbon,Portugal http://cqb.fc.ul.pt/intheochem/nuno.html Doctoral student . IST,Lisbon --