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

[luca bellucci]

Dear Alex,

By default, dimer vectors are assigned randomly. However, if you
prefer, you can assign each vector with its related keyword as follows:
DIMER/DIMER_VECTOR

Currently, there are no tools available for ad-hoc generation, so you
need to evaluate and provide these vectors manually within the
DIMER_VECTOR section. Refer to a restart file for additional
information regarding the syntax.

Your experience is quite common. Selecting a single configuration from
metadynamics does not guarantee convergence, also when the chosen
configuration closely resembles the transition state (TS). As a
practice, I typically extract 5-6 conformations from a molecular
dynamics (MD) simulation and perform a brief minimization using
conjugate gradient (CG), usually with no more than 4/5 steps depending
on the system. Subsequently, I initiate a dimer search on all these
configurations or choose the most promising ones.

For more specific info, please provide the input file.

Best regards,

Luca



On Mon, 2023-08-07 at 20:26 -0700, Alex Brown wrote:
> 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.
> 
> Thanks,
> Alex
> 
> 
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