Locate TSs#

autode.transition_states.locate_tss.find_tss(reaction)#

Find all the possible the transition states of a reaction over possible paths from reaction.reactant to reaction.product. Will not search the conformational space of a reaction

Return type:

(autode.transition_states.transition_states.TransitionStates)

autode.transition_states.locate_tss.get_truncated_ts(name, reactant, product, bond_rearr)#

Get the TS of a truncated reactant and product complex

autode.transition_states.locate_tss.get_ts(name, reactant, product, bond_rearr, is_truncated=False)#

For a bond rearrangement run PES exploration and TS optimisation to find a TS

Parameters:
  • reactant (autode.species.ReactantComplex)

  • product (autode.species.ProductComplex)

  • bond_rearr (autode.bond_rearrangement.BondRearrangement)

  • is_truncated (bool, optional) – If the reactant is already truncated then truncation shouldn’t be attempted and there should be no need to shift

Returns:

TS

Return type:

(autode.transition_states.transition_state.TransitionState)

autode.transition_states.locate_tss.translate_rotate_reactant(reactant, bond_rearrangement, shift_factor, n_iters=10)#

Shift a molecule in the reactant complex so that the attacking atoms (a_atoms) are pointing towards the attacked atoms (l_atoms). Applied in place

Parameters:
autode.transition_states.locate_tss.ts_guess_funcs_prms(name, reactant, product, bond_rearr)#

Get the functions and parameters required for the function

Parameters:
Yields:

(tuple(func, args))