Re: CCL:Transition state optimization

[errol lewars <elewars:at:trentu.ca>]

 hello,
In many cases a guess structure based on chemical intuition will
 optimize smoothly to a TS, especially at the AM1 or PM3 level. This
 semiempirical TS structure then usually serves as a good input for a
 higher-level job (initiating the TS opt with a semiempirical hessian).
 What is the reaction whose TS you want?
 EL
 ====
 Ramon Crehuet wrote:
>  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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