From owner-chemistry@ccl.net Fri May  1 12:01:00 2009
From: "Henry Martinez hmartine{=}gmail.com" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL:G: Transition state calculation
Message-Id: <-39218-090501112518-28614-P36v8uIzw+zOfOhsGsMwOw|a|server.ccl.net>
X-Original-From: "Henry  Martinez" <hmartine(_)gmail.com>
Date: Fri, 1 May 2009 11:25:14 -0400


Sent to CCL by: "Henry  Martinez" [hmartine##gmail.com]
With Gaussian, How do I calculate the transition state of two molecules that are interacting? Then How do I calculate the DeltaG, DeltaH, DeltaS, and finally the Activation energy?, Usually when is a rearrangement of a molecule I calculate the Ground state of the initial structure, and the Transition state minimum, then I can have the DeltaS, G, H and activation energy. But when I have two molecules, I do not know how to do it. Which one of the two molecules should I take to do the calculations of DeltaS, G, H and activation energy. 
Thanks a lot