From owner-chemistry@ccl.net Sun Oct 1 14:21:00 2006 From: "Wayne Steinmetz WES04747,pomona.edu" To: CCL Subject: CCL:G: Gaussian 03 Interface Message-Id: <-32680-060929152156-7008-yOZkG3mV2ruB3cwK00uDJA a server.ccl.net> X-Original-From: "Wayne Steinmetz" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 29 Sep 2006 11:43:42 -0700 MIME-Version: 1.0 Sent to CCL by: "Wayne Steinmetz" [WES04747##pomona.edu] If you want to analyze the results from the Gaussian calculation, consider SYBYL. SYBYL provides links to Gaussian. It sets up the job and fetches the results. SYBYL has many tools for the analysis of conformations. Wayne E. Steinmetz Carnegie Professor of Chemistry Woodbadge Course Director Chemistry Department Pomona College 645 North College Avenue Claremont, California 91711-6338 USA phone: 1-909-621-8447 FAX: 1-909-607-7726 Email: wsteinmetz^pomona.edu WWW: pages.pomona.edu/~wsteinmetz -----Original Message----- > From: owner-chemistry^ccl.net [mailto:owner-chemistry^ccl.net] Sent: Friday, September 29, 2006 10:37 AM To: Wayne Steinmetz 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.orghttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt------------------------------------------------------------- This message has been scanned by Postini anti-virus software.