NEB Transition states

NEB Transition states#

autode.neb.neb.get_ts_guess_neb(reactant: Species, product: Species, method: Method, name: str = 'neb', n: int = 10) → TSguess | None#

Get a transition state guess using a nudged elastic band calculation. The geometry of the reactant is used as the fixed initial point and the final product geometry generated by driving a linear path to products, which is used as the initial guess for the NEB images

Parameters:

  • product (autode.species.Species)

  • method (autode.wrappers.methods.Method)

  • name (str)

  • n (int) – Number of images to use in the NEB

Return type:

(autode.transition_states.ts_guess.TSguess | None)

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