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)