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by foucault3
Mon Oct 14, 2024 7:55 pm
Forum: VTSTTools
Topic: Two imaginary frequencies in the transition state in NEB
Replies: 0
Views: 27661

Two imaginary frequencies in the transition state in NEB

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 ...