[DFTB-Plus-User] Reaction Coordinates for NEB calculations

Luis Sandoval luisand at gmail.com
Mon Jul 26 16:16:40 CEST 2021


Hello DFTB+ Users,

How is the reaction coordinate defined in NEB calculations? Is it a square
root of the sum of the atom-by-atom squared distances between neighbor
images?

Regards,

Lui
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