[CP2K-user] [CP2K:10794] Transition state search with DIMER METHOD
lcb... at gmail.com
Wed Oct 3 12:28:27 CEST 2018
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.
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
> Thank you in advance for your help,
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