TS Guess

TS Guess#

class autode.transition_states.ts_guess.TSguess(atoms: Atoms, reactant: Species | None = None, product: Species | None = None, name: str = 'ts_guess', charge: int = 0, mult: int = 1, bond_rearr: BondRearrangement | None = None, solvent_name: str | None = None)#

Transition state guess

classmethod from_species(species: Species) → TSguess#

Generate a TS guess from a species

Returns:

TS guess

Return type:

(autode.transition_states.ts_guess.TSguess)

run_constrained_opt(name: str, distance_consts: dict | None = None, method: Method | None = None, keywords: Keywords | None = None)#

Get a TS guess from a constrained optimisation with the active atoms fixed at values defined in distance_consts

Parameters:

  • keywords (autode.wrappers.keywords.Keywords)

  • distance_consts (dict) – Distance constraints to use, if None then use self.constraints

  • method (autode.wrappers.base.ElectronicStructureMethod) – if None then use the default method

  • keywords – If None then use the default optimisation keywords

Raises:

(autode.exceptions.CalculationException) –

autode.transition_states.ts_guess.get_template_ts_guess(reactant: ReactantComplex, product: ProductComplex, bond_rearr: BondRearrangement, name: str, method: Method)#

Get a transition state guess object by searching though the stored TS templates

Parameters:
Return type:

(autode.transition_states.ts_guess.TSguess)

autode.transition_states.ts_guess.has_matching_ts_templates(reactant: ReactantComplex, bond_rearr: BondRearrangement)#

See if there are any templates suitable to get a TS guess from a template

Parameters:

bond_rearr (autode.bond_rearrangement.BondRearrangement)

Return type:

(bool)

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