[CP2K-user] [CP2K:19182] Transition state optimization with Dimer Method

Alex Brown alexbrowndude74 at gmail.com
Tue Aug 8 03:26:20 UTC 2023

Dear CP2K Experts,

I am trying to refine potential transition states I obtained from some 
Metadynamics calculations. I have looked at other conversations on here 
around implementing dimer method and have learned a little bit about that. 

I want to know how do one define the dimer vector for the calculation? I 
ran a calculation without specifying the dimer vector and the calculation 
fell into the reactant state.

Does anyone have any tips for this? 

Also is there any drawback of my strategy of using Metadynamics calculation 
and guessing TS to later refine it? Just want to know if people would have 
some tips or suggestions on this idea.


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