From owner-chemistry&$at$&ccl.net Thu May 18 19:25:00 2006
From: "Wai-To Chan chan__curl.gkcl.yorku.ca" <owner-chemistry*_*server.ccl.net>
To: CCL
Subject: CCL:G: TheRate kinetics code
Message-Id: <-31782-060518185618-14296-22G/Rq5f0xbq5PJ/13cigw*_*server.ccl.net>
X-Original-From: Wai-To Chan <chan**curl.gkcl.yorku.ca>
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Date: Thu, 18 May 2006 18:31:38 -0400 (EDT)
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Sent to CCL by: Wai-To Chan [chan/a\curl.gkcl.yorku.ca]
<<<<<<<<<<<<<<<<<,
Hi,
 I am looking for a copy of TheRate, I have found several links online, but the
code doesn't seem to be readily available any longer.  Could anyone provide me
with a copy of this?
thank you.
 Jim
 >>>>>>>>>>>>>>>


	I installed Wendell Duncan's TheRate about 6 years ago. Never got 
to use it much beyond testing because of some minor problems in its
compatibility with the machine I was using. 
I seem to remember some java scripts were used for running the program
but can't remember if it was just the executable image rather than the code 
that was provided.


    There must be some kind of license agreement entailed in my 
acquisition of the program. I can't remember any details but 
will be very surprised if users other than the authors of the 
program are free to distribute the code. 


   If what you need is a code for automatic manipulation of 
Gaussian output for the derivation of kinetic parameters take 
a look into 

"Iso-nitrous acid: spectral frequencies and possible synthetic pathways"
Phys. Chem. Chem. Phys., 4, 557-560 (2002) 
by Chan and Pritchard 

   The program used and mentioned in this paper is nowhere as 
sophisticated as TheRate. It doesn't have a GUI like TheRate 
but in my view is almost as easy to use. Users only need 
to input a set of g98 output files and a specified 
temperature range to obtain the A-factors and activation 
barrier derived from an Arrhenius plot plus thermochemical 
quantities. You may contact me if you decide that the program 
can do what you want. I must point out that development of
this program has ceased since this paper was published 
and I cannot guarantee its distribution. 

Wai-To Chan