Transition State#
- class autode.transition_states.transition_state.TransitionState(ts_guess: TSbase, bond_rearr: BondRearrangement | None = None)#
- __init__(ts_guess: TSbase, bond_rearr: BondRearrangement | None = None)#
Transition State
- Keyword Arguments:
bond_rearr (autode.bond_rearrangement.BondRearrangement)
- find_lowest_energy_ts_conformer(rmsd_threshold: float | None = None)#
Find the lowest energy transition state conformer by performing constrained optimisations
- classmethod from_species(species: Species) TransitionState #
Generate a TS from a species. Note this does not set the bond rearrangement thus mode checking will not work from this species.
- Returns:
TS
- Return type:
- property is_true_ts: bool#
Is this TS a ‘true’ TS i.e. has at least on imaginary mode in the hessian and is the correct mode
- optimise(name_ext: str = 'optts', method: Method | None = None, reset_graph: bool = False, calc: Calculation | None = None, keywords: Keywords | None = None)#
Optimise this TS to a true TS
- print_imag_vector(mode_number: int = 6, name: str | None = None) None #
Print a .xyz file with multiple structures visualising the largest magnitude imaginary mode
i.e. largest magnitude imaginary, if present
- Keyword Arguments:
name (str)
- save_ts_template(folder_path: str | None = None) None #
- Save a transition state template containing the active bond lengths,
solvent and charge in folder_path
- Keyword Arguments:
(default – {None})
- property vib_frequencies: List[Frequency] | None#
Vibrational frequencies, which are all but the lowest 7 as the 6th is the ‘translational’ mode over the TS
- warnings#
str for any warnings that may arise