From chemistry-request {*at*} server.ccl.net Fri May 17 15:48:50 2002
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Message-ID: <003a01c1fddc$e61a72d0$8704a8c0 "-at-" qtp.ufl.edu>
From: "Stefan Fau" <fau -A_T- qtp.ufl.edu>
To: "Jens Antony" <antony #at# math.fu-berlin.de>
Cc: "CCL - all" <CHEMISTRY \\at// ccl.net>
References: <3CE513C6.C0DDB77B*- at -*math.fu-berlin.de>
Subject: Re: CCL:Normal mode scan
Date: Fri, 17 May 2002 15:56:09 -0400
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Hi Jens,

you might try POLYRATE. It is a program
(designed by Prof. Joel Bowman and others) to
calculate vibrational frequencies and more by
going beyond the harmonic oscillator approximation.

Add the HPFREQ option to the FREQ command.
You can find a very thorough documentation of
G98 at:
http://www.gaussian.com/techinfo.htm

Stefan


______________________________________________________________________
Dr. Stefan Fau                    |      fau %-% at %-% qtp.ufl.edu
University of Florida             |     (352) 392-6714
Quantum Theory Project
2341 NPB #92, P.O.Box 117200
Gainesville, FL 32611-7200