CP2K Open Source Molecular Dynamics

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exercises:2018_uzh_cmest:path_optimization_neb [2018/10/24 11:03] – [Vibrational analysis] abussyexercises:2018_uzh_cmest:path_optimization_neb [2018/10/24 13:05] – [Vibrational analysis] abussy
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-The presence of a  negative (imaginary) mode means that it is actually a transition state (and not stable). Are there any of that kind for this structure ?+The presence of a  negative (imaginary) mode means that it is actually a transition state (and not stable). Are there any of that kind for this structure ? If so, what are the atomic displacements associated with it ?
  
 Note that cp2k also produces a ''ethane_TS_va-VIBRATIONS-1.mol'' file. It is intended to be read by the ''Molden'' program, which makes the visualization of the modes possible. Note that cp2k also produces a ''ethane_TS_va-VIBRATIONS-1.mol'' file. It is intended to be read by the ''Molden'' program, which makes the visualization of the modes possible.
exercises/2018_uzh_cmest/path_optimization_neb.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1