I ran a Cl-NEB to find a TS. It converged but there is no imaginary vibrational mode for my "TS". How to solve this problem?
One more thing,shouldnt climbing NEB guarantee that the TS is a true tranistion state since it is pushing the highest energy image UPHILL until the forces are zero?
Thanks.
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- Thu Jul 19, 2012 10:04 pm
- Forum: VTSTTools
- Topic: Cl-NEB problem
- Replies: 1
- Views: 5533