Dear Anne,
If you know reactant and product structures, the NEB method:
http://www-theory.chem.washington.edu/~graeme/research/neb/neb.html
http://www-theory.chem.washington.edu/~graeme/research/docs/review.pdf
or the LUP method, by Elber's Group can be useful.
They are implemented in some Molecular Dynamics software (i.e. CHARMM).
Best regards,
Ramon Crehuet
annek:at:chem.au.dk wrote:
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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