exercises:2018_uzh_cmest:path_optimization_neb
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Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
exercises:2018_uzh_cmest:path_optimization_neb [2018/10/23 14:06] – [Path optimization using NEB] abussy | exercises:2018_uzh_cmest:path_optimization_neb [2018/10/23 15:52] – [Vibrational analysis] abussy | ||
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</ | </ | ||
- | Note the use of "mpirun -np 4" | + | Note the use of '' |
This may take a couple of hours. Continue with the exercises below once the calculation finishes. | This may take a couple of hours. Continue with the exercises below once the calculation finishes. | ||
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$ molden ethane_TS_va-VIBRATIONS-1.mol | $ molden ethane_TS_va-VIBRATIONS-1.mol | ||
</ | </ | ||
+ | |||
+ | <note important> | ||
Click the //Norm. Mode// checkbox in the //Molden Control// window to list all the modes. What is the lowest frequency you get? By clicking on it you can visualize it. | Click the //Norm. Mode// checkbox in the //Molden Control// window to list all the modes. What is the lowest frequency you get? By clicking on it you can visualize it. |
exercises/2018_uzh_cmest/path_optimization_neb.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1