exercises:2018_uzh_cmest:path_optimization_neb
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| 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 | ||
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| 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