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 11:03] – [Vibrational analysis] abussy | ||
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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 ? | ||
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- | Now repeat the same steps presented here for the bead with the lowest energy. What is now the first frequency you get in the list? Is this geometry stable? | ||
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