Bonds

Bonds#

class autode.bonds.BreakingBond(atom_indexes, species, final_species=None)#
__init__(atom_indexes, species, final_species=None)#

Form a breaking bond with current and final distances

Parameters:

  • species (autode.species.Species)

  • final_species (autode.species.Species | None)

class autode.bonds.FormingBond(atom_indexes, species, final_species=None)#
__init__(atom_indexes, species, final_species=None)#

Forming bond with current and final distances

Parameters:

species (autode.species.Species)

class autode.bonds.ScannedBond(atom_indexes)#
__init__(atom_indexes)#

Bond with a current and final distance which will be scanned over

Parameters:

e.g. ('bond')

property dr#

Change in distance for this bond (∆r / Å)

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