Subject: RE: Transition state optimization

From: Kalpana Krishnaswami <kkalpana|at|vsnl.net>
Date: Wed, 10 Nov 2004 11:04:05 +0530

In the past I have used SPARTAN to generate a guess Transition State and
optimized it with MOPAC.   If my memory serves me right I think you can
do it directly in MOPAC too.  Hope this helps.
Regards
Kalpana Krishnaswami
Seascape Learning

-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request|at|ccl.net] On
Behalf Of annek|at|chem.au.dk
Sent: Tuesday, November 09, 2004 9:29 PM
To: chemistry|at|ccl.net
Subject: CCL:Transition state optimization

Does anyone have a suggestion to how I could perform a transition state
optimisation on a bimolecular system. I have tried the qst-method in
Gaussian
with now succes. Propably because my optimized reagtants differs to much
> from
the structure of the products? To perform qst3 calculation I need an
initial
guess for the transition struture. Is there any general /computational)
way to
find such a structure??

Anne Kjaersgaard

Denmark

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