exercises:2018_uzh_cmest:path_optimization_neb
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exercises:2018_uzh_cmest:path_optimization_neb [2018/10/24 10:30] – [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> | ||
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</ | </ | ||
- | The presence of a negative (imaginary) mode means that it is actually a transition state (and not stable). Are there any of that kind for this structure ? | + | The presence of a negative (imaginary) mode means that it is actually a transition state (and not stable). Are there any of that kind for this structure ? If so, what are the atomic displacements associated |
- | + | ||
- | Now repeat | + | |
Note that cp2k also produces a '' | Note that cp2k also produces a '' |
exercises/2018_uzh_cmest/path_optimization_neb.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1