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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 |
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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. | + | 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

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