Subject: W:Transition state location for heterogeneous reaction in Gaussian

From: "Xiaobo, , Zheng" <xiaobo/at/u.arizona.edu>
Date: Thu, 12 May 2005 02:13:16 -0400

Dear CCLer,

I have problems locating transition states of heterogeneous reactions. The transition state structures are usually complicated for reactions involving around 20 atoms including the reactant and catalyst cluster. Does anybody have experience locating this type of TS? What could be a good initial gemetry guess? Is Gaussin keyword OPT=QST2 or QST3 useful in this case? 

Thanks in advance and your inputs are greatly appreciated.

Sincerely,

Xiaobo Zheng