Subject: CCL: New software for tunneling dynamics.

From: Zorka Smedarchina <[email-masked]>
Date: Mon, 23 Nov 1998 12:20:32 -0500 (EST)

Dear colleagues,

We would like to draw your
attention to a recent software package developed by us.

It is called DOIT (Dynamics Of Instanton Tunneling) and performs direct-dynamics
calculations of rate constants and tunneling splittings which are due to 
tunneling of hydrogen/deuterium/tritium in
polyatomic systems (molecules, clusters, complexes, etc.). The package
can be useful to many researchers, especially those working with
relatively large systems (potentially biologically-active).
 
The code is based on a novel approach that utilizes instanton theory, 
uses standard output of quantum chemical calculations, and in all tests carried
out so far proved to be more accurate and  much faster than the 
code POLYRATE of Truhlar et al. when dealing with tunneling.
It is on the net, at http://www.nrc.ca/sims 
under "New software...", available for (controlled) free distribution.

For contacts please write to Zorka Smedarchina at [email-masked] 

Sincerely,
Zorka Smedarchina, Antonio Fernandez-Ramos, Marek Zgierski and Willem Siebrand.
Steacie Institute for Molecular Sciences,
National Research Council of Canada,
100 Sussex Dr. 
Ottawa, Ont., K1A 0R6
Canada.