The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@yk.rim.or.jp>]

Guten Tag (or "Zdravstvuite" ?), Konstantin Rushchanskii, 

As described in ~ABINIT/Infos/planning in the ABINIT tar.gz ball,
"Search for transition states" is not implemented (just in plan)...
(You might want to try "grep -ir "transition state" Infos/*" 
at the top directory of your ABINIT package..., as recommended in the FAQ.)

Still, there might be a way, even if it depends on cases;
if your system would be simple, you might want to try 
"geometry constraints for selected atoms in geometry 
optimization/Molecular Dynamics" (in the FAQ):
http://www.abinit.org/about/?text=../Infos/FAQ#constraint

Specifically, if you are thinking of a reaction path
that may depend only on the distance between an atom A 
and another atom B, you might want to have geometry optimizations 
with many geometry constraints of the distance between A and B.
Then you might want to plot the graph "A-B distance v.s. total energy".
The approximate transition state may be found as the highest energy 
in the plot. It might seem primitive, but it might still be helpful... 

If your system would be more complex ... we may have no idea, 
without knowing more specific information...

Aufwiedersehen!
Masayoshi

On Tue, 03 May 2005 14:58:43 +0200
Konstantin Rushchanskii <Konstantin.Rushchanskii@physik.uni-regensburg.de> 
wrote:

> Dear All,
> 
> I would like to ask you, are there any possibilities (or numerical 
> trics) to obtain a transition path using ABINIT?
> 
> Any suggestions will be appreciated.
> 
> Sincerely,
> 
> Konstantin Rushchanskii
> 
> 
> 
> -- 
> K.Rushchanskii, Dr.
> 93040 Regensburg Germany
> tel: +49 (0) 941-943-2466  fax: +49 (0) 941-943-4382