[CP2K:7721] Transition State Optimization with Dimer Method

luca lcb... at gmail.com
Sat May 7 07:18:52 UTC 2016

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

good luck,


> 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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