From owner-chemistry@ccl.net Sun Aug 20 04:00:00 2006 From: "Andreas Klamt klamt a cosmologic.de" To: CCL Subject: CCL:G: neutralizing the charge in cluster Message-Id: <-32412-060820033026-13263-mDuARxOM/hGAxZK2BlgRJg**server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15 Date: Sun, 20 Aug 2006 09:30:16 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt__cosmologic.de] Dear Jonas, I suggest to use a COSMO solvation model with eps=infinity (conductor). This will exactly do what you want. Many people reported to me that it extremely well enables otimization of highly charged systems. I do not know how well it works with COSMO (C-PCM) in Gaussian. It should work well in ADF and in GAMESS. I am sure that it works extremely well, robust, and fast in TURBOMOLE. Andreas Jonas Baltrusaiti jonas-baltrusaitis---uiowa.edu schrieb: > Sent to CCL by: "Jonas Baltrusaiti" [jonas-baltrusaitis-$-uiowa.edu] > Dear ccl'ers, > > I want to optimize the structure ad calculate the valence band distribution on highly negatively charged cluster, e.g. FeO6 or Fe2O10. What approaches can I take to do the charge neutralization? Which software packages are best to use? Currently, I have access to Gaussian, GAMESS and ADF. Direct optmization with negative charge just tears the cluster apart in the process of minimization > > thanks > > Jonas> > > > > > -- ----------------------------------------------------------------------------- Dr. habil. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 e-mail: klamt%x%cosmologic.de web: www.cosmologic.de ----------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics ----------------------------------------------------------------------------- From owner-chemistry@ccl.net Sun Aug 20 10:41:00 2006 From: "tcordova---ciens.ucv.ve" To: CCL Subject: CCL:G: translating gaussian files Message-Id: <-32413-060816225239-10010-iO8cLnG6ux/9JuowSpJXoQ|-|server.ccl.net> X-Original-From: tcordova-*-ciens.ucv.ve Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Wed, 16 Aug 2006 21:59:50 -0400 (VET) MIME-Version: 1.0 Sent to CCL by: tcordova^^^ciens.ucv.ve Dear CCl memebers: I would like to read my output files from gaussian optimizations in Hyperchem and Cache. However the pdb; x,y,z an Z-mattrix formats are different and I have tried edditing without success. I appreciate if anyone can help me on this. Thanks in advance, Tania