Hello,
I ran a vibrational frequency calculation for the transition state structure obtained from the NEB calculation dimer. I find that there are two large imaginary frequencies. I am not sure what contributes to this unexpected result. I tried changing different flags (e.g POTIM), but I was not ...
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- Mon Oct 14, 2024 7:55 pm
- Forum: VTSTTools
- Topic: Two imaginary frequencies in the transition state in NEB
- Replies: 0
- Views: 27661