[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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