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exercises:2018_uzh_cmest:path_optimization_neb

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exercises:2018_uzh_cmest:path_optimization_neb [2018/10/24 13:05]
abussy [Vibrational analysis]
exercises:2018_uzh_cmest:path_optimization_neb [2018/10/24 13:48] (current)
abussy [Path optimization using NEB]
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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 ยท Last modified: 2018/10/24 13:48 by abussy