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

From: Chaitanya Krishna A <icymist82 = = = yahoo.com>
Date: Fri, 13 May 2005 08:43:11 -0700 (PDT)

hi Xiaobo,

> 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? 
I have recently used Gaussian and QST2 and QST3 were
of great help in locating the TS. Try using them.
Should make your life a lot simpler.

Regards,
Chaitanya.

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