Hi All,
I am trying to perform a CI-NEB calculation for a proton transport reaction that believed to be associated with a extremely low barrier of about 0.08 eV.
Issue# : The images that are next to the end points are lower in energy as the NEB converges. It has already been discussed in the forum ...
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- Sat Feb 27, 2016 1:07 am
- Forum: VTSTTools
- Topic: Issue of CI-NEB with low energy barriers
- Replies: 1
- Views: 7545