[DFTB-Plus-User] Optimising Transition State

[Bálint Aradi]

Dear Amritpal,

We do not offer transition state search/optimization in DFTB+. You 
should consult ASE (or try to find according extensions to ASE). If it 
offers something like this, you should interface DFTB+ with ASE exactly 
the same as in the case of NEB.

Best regards,

Bálint


On 8/13/24 2:00 PM, Amritpal ghumman wrote:
> Hello
> 
> I want to optimize a transition state structure in DFTB+ with method 
> other than NEB. I just want to give a guess input structure for 
> Transition State . Is it possible?
> 
> With Best Regards
> Amritpal Singh
> 
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.uni-bremen.de/en/lmcqm/b-aradi


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