Trace:

exercises:2017_uzh_cmest:path_optimization_neb

This shows you the differences between two versions of the page.

Both sides previous revision Previous revision | |||

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] 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

Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-ShareAlike 4.0 International