From owner-chemistry@ccl.net Wed Jan 25 14:46:01 2006 From: "errol lewars elewars{=}trentu.ca" To: CCL Subject: CCL:G: Fukui Indices Message-Id: <-30630-060125125422-27991-LsWdQ0RdKr34w4VoLTgh4Q-,-server.ccl.net> X-Original-From: errol lewars Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Wed, 25 Jan 2006 11:56:58 -0500 MIME-Version: 1.0 Sent to CCL by: errol lewars [elewars,trentu.ca] 2006 Jan 25 The calculaton and use of the Fukui functions using ordinary Gaussian output is described in "Computational Chemistry", E. Lewars, pp 431-436. E. Lewars === Delphine Picot delphine[]dcmr.polytechnique.fr wrote: >Sent to CCL by: "Delphine Picot" [delphine- -dcmr.polytechnique.fr] >Hello, > >I am interested in the calculation of condensed-to-atom Fukui functions for small molecules calculated with Gaussian 03. > >The literature reports the modification of the MulPop link 601 of the software to have them directly reported in the outputs (R.R.Contreras et al., Chem. Phys. Lett. 1999, 304,405) >This seems a little difficult for me and I was wondering if anyone has found another way to calculate them (use of another software compatible with gaussian outputs, Perl Script...) > >I would be grateful about any idea and help on this. > > >Delphine Picot> > > > > > >