CCL:G: Gaussian 03 Interface



 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-------------------------------------------------------------
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