[CP2K-user] [CP2K:10795] Transition state search with DIMER METHOD
stefanop... at gmail.com
Wed Oct 3 12:59:29 CEST 2018
thank you very much for you fast reply. This is quite strange for me. In my
experience of TS search, it is mandatory to give to the algorithm the
direction to follow along which the energy has to be maximize, otherwise
the algorithm go to reactants of products. I do not have a good starting
geometry; in this case I suppose the best way to proceed is a NEB. I
preferred to avoid NEB because it is quite expensive, so I tried with DIMER.
Thank you very much,
Il giorno mer 3 ott 2018 alle ore 12:28 luca <lcb... at gmail.com> ha scritto:
> 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.
> 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
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