Subject: Re: Can G2 calculate ...transition states?

From: "Max C. Holthausen" <[email-masked]>
Date: Fri, 27 Oct 2000 17:38:07 +0200

I have seen excellent results for Peterssons CBS-QB3 in applications to
transition structure energies (to be published). For the method, see J.
Chem. Phys. 110, 2822 (1999). This now is a(nother) black box procedure
in Gaussian98. DFT of course does a good job for TS geometries and the
S^^2 dependent correction term in the energy extrapolation apparently
ameliorates the situation for a (more or less single reference)
description of breaking bonds. 

Technically, use opt=TS for transition structure optimizations. 

Regards, 
Max

At 07:26 AM 10/27/00 +0800, Chungen Liu wrote:
>Dear all:
>
>I am not sure if G2 or G3 or any other methods can be used to calculate the
>hermodynaics properties of transition states. To my knowledge, these
>integrated steps involving the geometry optimization which i am afraid might
>optimize the geometries into equilibrium states instead of transition states.
>
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Dr. Max C. Holthausen                 Institut für Chemie 
Email: [email-masked]         Humboldt Universität
Phone: Int + (30) 20192 314           Jägerstr. 10/11
Fax:   Int + (30) 20192 302           D-10117 Berlin, Germany
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