Multistep Reaction#

class autode.reactions.multistep.MultiStepReaction(*args: Reaction, name: str = 'reaction')#

__init__(*args: Reaction, name: str = 'reaction')#: Reaction with multiple steps.

calculate_reaction_profile(units: Unit | str = 'kcal mol-1') → None#

Calculate a multistep reaction profile using the products of step 1 as the reactants of step 2 etc. Example

>>> import autode as ade
>>> ade.Config.n_cores = 16

>>> ade.Config.ORCA.keywords.set_opt_basis_set('ma-def2-SVP')
>>> ade.Config.ORCA.keywords.sp.basis_set = 'ma-def2-TZVP'

>>> step1 = ade.Reaction('CC(F)=O.C[O-]>>CC([O-])(F)OC', solvent_name='water')
>>> step2 = ade.Reaction('CC([O-])(F)OC>>CC(OC)=O.[F-]', solvent_name='water')

>>> rxn = ade.MultiStepReaction(step1, step2)
>>> rxn.calculate_reaction_profile()

property n_steps: int#: Number of steps in this multistep reaction

Multistep Reaction

Contents

Multistep Reaction#