Hey, I've been working on some NEBs for a group of fairly finnicky systems for a while now and have a few questions that I'm a little unsure about.
Generally, for most of the NEB's the results look nice and converge well, with the climbing image finding a visually reasonable Transition state.
1.
I ...
Search found 1 match
- Mon Aug 23, 2021 7:13 pm
- Forum: VTSTTools
- Topic: Question around CI-NEBs and the saddle point
- Replies: 1
- Views: 5926