Search found 2 matches
- Fri Nov 10, 2006 5:05 pm
- Forum: VTSTTools
- Topic: how to confirm a TS after the NEB run has converged ?
- Replies: 4
- Views: 58529
- Fri Nov 03, 2006 2:12 pm
- Forum: VTSTTools
- Topic: how to confirm a TS after the NEB run has converged ?
- Replies: 4
- Views: 58529
how to confirm a TS after the NEB run has converged ?
Dear administrators,
I just started using NEB to search for TS for a H2 dissociation onto a graphite sheet. I used a total of 8 images. The results look fine. For exmaple, in neb.dat, I have a clear energy maximum at image 7. Presumably, one would consider that as a TS, am I right? However, the ...
I just started using NEB to search for TS for a H2 dissociation onto a graphite sheet. I used a total of 8 images. The results look fine. For exmaple, in neb.dat, I have a clear energy maximum at image 7. Presumably, one would consider that as a TS, am I right? However, the ...