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exercises:2017_uzh_cmest:path_optimization_neb

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exercises:2017_uzh_cmest:path_optimization_neb [2017/10/23 12:01]
tmueller
exercises:2017_uzh_cmest:path_optimization_neb [2018/01/25 20:24] (current)
jglan
Line 314: Line 314:
 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? 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?
  
-Please note: while you should get only 18 different frequencies you get 21 instead. That means that 3 frequencies are global rotations instead of modes in the molecule and should be ignored when looking for negative frequencies to identify whether a conformer is stable or not.+Please note: while you should get only 18 different frequencies you get 21 instead. That means that 3 frequencies are global rotations instead of modes in the molecule and should be ignored when looking for negative frequencies to identify whether a conformer is stable or not. 
exercises/2017_uzh_cmest/path_optimization_neb.txt ยท Last modified: 2018/01/25 20:24 by jglan