CCL:G: TheRate kinetics code
- From: Wai-To Chan <chan**curl.gkcl.yorku.ca>
- Subject: CCL:G: TheRate kinetics code
- Date: Thu, 18 May 2006 18:31:38 -0400 (EDT)
Sent to CCL by: Wai-To Chan [chan/a\curl.gkcl.yorku.ca]
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?
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
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.