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Conformer

Conformer#

class autode.conformers.conformer.Conformer(name: str = 'conf', atoms: Atoms | None = None, solvent_name: str | None = None, charge: int = 0, mult: int = 1, dist_consts: dict | None = None, species: Species | None = None)#
__init__(name: str = 'conf', atoms: Atoms | None = None, solvent_name: str | None = None, charge: int = 0, mult: int = 1, dist_consts: dict | None = None, species: Species | None = None)#

Construct a conformer either using the standard species constructor, or from a species directly.

property atoms: Atoms | None#

Atoms of this conformer are built from the parent atoms and the coordinates that are unique to this conformer.

property coordinates: Coordinates | None#

Coordinates of this conformer

optimise(method: Method | None = None, reset_graph: bool = False, calc: Calculation | None = None, keywords: Keywords | None = None, n_cores: int | None = None)#

Optimise the geometry of this conformer using a method. Will use low_opt keywords if no keywords are given.

Parameters:

  • reset_graph (bool) –

  • calc (autode.calculation.Calculation) –

  • keywords (autode.wrappers.keywords.Keywords) –

  • n_cores (int | None) – If None then defaults to Config.n_cores

single_point(method: Method, keywords: Keywords | None = None, n_cores: int | None = None)#

Calculate a single point and default to a low level single point method

Parameters:
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