Has anybody used the instanton implementation in VTST? I'm trying to use it to compute the instanton across a barrier from a converged NEB calculation, but I'm unsure if it is working correctly. It appears that the images are moving very very slowly.
Thanks,
Erlend
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- Wed Sep 19, 2012 5:13 pm
- Forum: VTSTTools
- Topic: Instanton code in VTST
- Replies: 1
- Views: 6864