exercises:2018_uzh_cmest:path_optimization_neb
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revision | Last revisionBoth sides next revision | ||
exercises:2018_uzh_cmest:path_optimization_neb [2018/10/24 13:05] – [Vibrational analysis] abussy | exercises:2018_uzh_cmest:path_optimization_neb [2018/10/24 13:48] – [Path optimization using NEB] abussy | ||
---|---|---|---|
Line 5: | Line 5: | ||
In this exercise, we will therefore perform Nudged Elastic Band (NEB) calculations using the same molecule as before and investigate the energy path between the two geometries. | In this exercise, we will therefore perform Nudged Elastic Band (NEB) calculations using the same molecule as before and investigate the energy path between the two geometries. | ||
- | Following are three geometry files you should put/create in a new exercise directory: | + | Following are four geometry files you should put/create in a new exercise directory: |
<code - ethane_1_opt.xyz> | <code - ethane_1_opt.xyz> |
exercises/2018_uzh_cmest/path_optimization_neb.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1