User Tools

Site Tools


exercises:2018_uzh_cmest:path_optimization_neb

Differences

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

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision
Previous revision
Last revisionBoth sides next revision
exercises:2018_uzh_cmest:path_optimization_neb [2018/10/24 13:05] – [Vibrational analysis] abussyexercises:2018_uzh_cmest:path_optimization_neb [2018/10/24 13:48] – [Path optimization using NEB] abussy
Line 5: Line 5:
 In this exercise, we will therefore perform Nudged Elastic Band (NEB) calculations using the same molecule as before and investigate the energy path between the two geometries. In this exercise, we will therefore perform Nudged Elastic Band (NEB) calculations using the same molecule as before and investigate the energy path between the two geometries.
  
-Following are three geometry files you should put/create in a new exercise directory:+Following are four geometry files you should put/create in a new exercise directory:
  
 <code - ethane_1_opt.xyz> <code - ethane_1_opt.xyz>
Line 306: Line 306:
 </code> </code>
  
-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 ?+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