[CP2K:7721] Transition State Optimization with Dimer Method

[Megha Anand]

Dear Luca,

I am trying to produce the results from your paper 
: http://pubs.acs.org/doi/full/10.1021/jo3023439

Will you please provide the input for TS search for any of the transition 
states from your paper.

Thank you so much for your help and time!
Best regards,
Megha

 

On Saturday, May 7, 2016 at 3:18:57 AM UTC-4, Luca wrote:
>
> Hi Natalie, 
> tightening convergence criteria you should observe a commensurate 
> conformational change, thus, I do not aspect huge changes otherwise, the 
> system is not really converged. 
> Anyway, it is system dependent. To fully characterize the TS (or more 
> TSs for multiple path reaction) you should perform other TS searches, 
> for example, starting from different conformation of the system. You can 
> refine the characterized TS re-doing the TS  search starting from the 
> last TS geometry obtained, but using a new randomized dimer directions 
> set. 
>
> good luck, 
>
> Luca 
>
>   
> > Hello Lucas, 
> > 
> > Thank you for your input. I have already ran a vibration frequency 
> > calculation using the coordinates obtained from the Dimer Method TS 
> > calculation. I was able to locate a single imaginary frequency using 
> > the attached input. My MAX FORCE was 0.0004 in that calculation. 
> > So although I was able to locate a single imaginary mode, if I were to 
> > tighten the criteria for the TS calculation, I could see completely 
> > different results in the vibrational analysis?   
> > 
> > 
> > Thanks, 
> > 
> > Natalie 
> > 
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>
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