[CP2K:7719] Transition State Optimization with Dimer Method

Natalie Austin natalie... at gmail.com
Fri May 6 16:39:30 UTC 2016


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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