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:

(autode.transition_states.transition_state.TransitionState)

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