[CP2K-user] [CP2K:10794] Transition state search with DIMER METHOD

luca lcb... at gmail.com
Wed Oct 3 12:28:27 CEST 2018


Hi Stefano,
the starting orientation of the dimers is random,
so you have not to generate them. See "Section DIMER_VECTOR"
Anyway, usually if you do not have a very good starting point geometry,
the random orientation is the best choice.
   
Luca


On mer, 2018-10-03 at 02:58 -0700, Stefano Pantaleone wrote:
> Hi everybody,
> 
> I am using the DIMER METHOD to search for a transition state, but I
> do not understand how to generate the starting DIMER VECTOR, and I do
> not find this information in any discussion. In other programs this
> can be done with a previous frequency calculation, but if this is
> also the case I do not know how to print if from a VIBRATIONAL
> ANALYSIS.
> 
> Thank you in advance for your help,
> Stefano
> 
> 
> -- 
> You received this message because you are subscribed to the Google
> Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it,
> send an email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.


More information about the CP2K-user mailing list