From owner-chemistry@ccl.net Thu Feb 9 01:26:01 2006 From: "Hugo Martiniano hugomartiniano(-)sapo.pt" To: CCL Subject: CCL:G: Solvation Enthalpy with PCM__CCL Message-Id: <-30823-060209005646-19781-RSfF1FVInX/bKweCTc2DOA*o*server.ccl.net> X-Original-From: "Hugo Martiniano" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 9 Feb 2006 04:55:44 -0000 MIME-Version: 1.0 Sent to CCL by: "Hugo Martiniano" [hugomartiniano---sapo.pt] Hello ralf Yes, my question was how to calculate solvation enthalpies from gaussian output. Unfortunately the method I found (from chem. phys. 65 (1982) 239-245 and JACS 106, 7 (1984) 1945-1950) didn't work very well and I abandoned the idea after a just a few tries, as it was more trouble than it was worth. -----Original Message----- > From: Ralf Tonner [mailto:Tonner(!)chemie.uni-marburg.de] Sent: quarta-feira, 1 de Fevereiro de 2006 16:42 To: hugomartiniano(!)sapo.pt Subject: Solvation Enthalpy with PCM__CCL Dear Hugo, I read your thread on the CCL from last month because I have the same problem and want to calculate solvation enthalpies with the CPCM model using Gaussian03. As I read your thread you solved that problem succesfully. May I ask if it is possible to calculate this entity out of the Gaussian-Output (as this was your initial question, too) ? Or is a more sophisticated treatment needed to obtain meaningful results ? Thanks in advance Ralf -- Ralf Tonner Philipps Universität Marburg Fachbereich Chemie AK Frenking Hans-Meerwein-Straße 35032 Marburg Germany Tel.: +49-6421/28-27030 Tonner(!)chemie.uni-marburg.de