The CP2K project : input section TRANSITION_STATE

Section TRANSITION_STATE

Index of all sections. This section is located at __ROOT__%MOTION%GEO_OPT%TRANSITION_STATE.

Specifies parameters to perform a transition state search. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

METHOD
TYPE (DIMER)
Specify which kind of method to use for locating transition states
This optional keyword expects a keyword. Default value: DIMER
valid keywords:
  • DIMER: Uses the dimer method to optimize transition states.

This keyword cites following reference: [Henkelman1999]


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