From owner-chemistry@ccl.net Sun Jun 25 05:08:00 2006 From: "Mariusz Radon mariusz.radon..gmail.com" To: CCL Subject: CCL:G: Laplacian plot of the electron density Message-Id: <-32006-060625050656-7863-BQ/xCAGGsAXh5EV8/Ilonw---server.ccl.net> X-Original-From: "Mariusz Radon" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 25 Jun 2006 11:06:49 +0200 MIME-Version: 1.0 Sent to CCL by: "Mariusz Radon" [mariusz.radon]~[gmail.com] On 6/24/06, S Lam chsue2004|,|yahoo.com wrote: > Is there any free program can display the Laplacian of the electron density from the gaussian output? Hi, Molden can do this, although it has sometimes problems with reading orbitals from G03 outputs (revision of Gaussian is not always compatible with version of Molden). Best regards, Mariusz Radon -- Mariusz Rado\'n e-mail: mradon/at/chemia.uj.edu.pl e-mail & im: mariusz.radon/at/gmail.com From owner-chemistry@ccl.net Sun Jun 25 18:36:00 2006 From: "zborowsk-*-chemia.uj.edu.pl" To: CCL Subject: CCL:G: DipoleDeriv Message-Id: <-32007-060625182634-15664-SjXKadwOWugm3TVqtdhirQ__server.ccl.net> X-Original-From: zborowsk..chemia.uj.edu.pl Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-2 Date: Mon, 26 Jun 2006 00:26:23 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: zborowsk:+:chemia.uj.edu.pl > Sent to CCL by: Orlin Blajiev [blajiev[a]vub.ac.be] > > Hi, > > I will appreciate very much if somebody lets me know what are the units > of the following output fragment from Gaussian > > \DipoleDeriv=-0.9812321,0.,0.,0.,-1.7018432,-0.2426153, > > Are they directions, cosinuses? Rather not cosinuses Usually cosinuses values are expected in the range from -1 to 1. -1.7 it will be very strange cosinus regards > > Best regards, > Orlin > > -- > Orlin Blajiev > Department of Metallurgy, Electrochemistry and Materials Science > Faculty of Applied Science > Vrije Universiteit Brussel > Pleinlaan 2, B-1050 Brussels > Belgium > > http://www.vub.ac.be/META/ > > tel.: 32-(0)2-6293538 > fax : 32-(0)2-6293200> > > > -- Krzysztof Zborowski Faculty of Chemistry Jagiellonian University 3 Ingardena Street 30-060 Krakow Poland phone: +48(12)632-4888 ext. 2064 or 2067 fax: +48(12)634-05-15 email: zborowsk%%chemia.uj.edu.pl ICQ 158385743 gg 3817259 skype kzys70