From owner-chemistry#* at *#ccl.net Sat Sep 30 07:49:00 2006 From: "Johannes Hachmann jh388-$-cornell.edu" To: CCL Subject: CCL:G: Gaussian 03 Interface Message-Id: <-32677-060929201732-23889-Uj266oTDbnzVBMa5T1DEyw(~)server.ccl.net> X-Original-From: "Johannes Hachmann" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="Windows-1252" Date: Fri, 29 Sep 2006 14:20:53 -0400 MIME-Version: 1.0 Sent to CCL by: "Johannes Hachmann" [jh388]-[cornell.edu] I personally like ArgusLab http://www.planaria-software.com/ Best Johannes --------------------------------------------------------------- Dipl.-Chem. Johannes Hachmann Chan Research Group 140D Baker Laboratory Department of Chemistry and Chemical Biology Cornell University Ithaca, NY 14853-1301 USA --------------------------------------------------------------- ----- Original Message ----- > From: "Andrew Slupe andrew.slupe:+:boisetechnology.org" To: "Hachmann, Johannes " Sent: Friday, September 29, 2006 1:36 PM Subject: CCL:G: Gaussian 03 Interface > Sent to CCL by: "Andrew Slupe" [andrew.slupe##boisetechnology.org] > I am currently trying to determine which program will serve as an interface for submitting jobs to Gaussian 03. Under consideration are Chem3D, HyperChem, GaussView, and Spartan. It is hoped that the interface program will be able to perform a 'good' conformational distribution analysis and provide initial semi-empirical gas-phase energy minimization calculations. > It is also hoped that the interface program will be able to submit a structure to Gaussian for further optimization and solvation energy calculations. The end goal of the study is to investigate the theoretical partitioning behavior of a number of compounds in a multisolvent, mixed phase system using the solvation energy results from Gaussian 03. Any and all thoughts, suggestions, or opinions from the CCL community at large would be greatly appreciated. Thank you all very much for your time, > > Andrew Slupe > Andrew.Slupe[#]boisetechnology.org> > >