exercises:2016_uzh_cmest:path_optimization_neb
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| exercises:2016_uzh_cmest:path_optimization_neb [2016/10/20 20:10] – [Vibrational analysis] tmueller | exercises:2016_uzh_cmest:path_optimization_neb [2016/10/31 08:23] – [Vibrational analysis] tmueller | ||
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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? | 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. | ||
exercises/2016_uzh_cmest/path_optimization_neb.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1