Hi All,
Now, I'm using dimer to search TS and I have two problems:
1.Can this method find the right saddle point for a reaction? For almost all of the references I read, the author used CI-NEB or NEB/dimer. But when I use neb, it's time-consuming, however, the dimer locate the TS quickly.
2.The ...
Search found 1 match
- Fri Jan 06, 2017 1:45 pm
- Forum: VTSTTools
- Topic: Restarting a dimer
- Replies: 1
- Views: 9797