qrunch.chemistry.reaction.reaction_configuration

Module to define the ReactionConfiguration class.

Classes

ReactionConfiguration

Class to combine the information from a reaction with a specific molecular configuration.
class ReactionConfiguration

Bases: object

Class to combine the information from a reaction with a specific molecular configuration.

__init__(reaction: Reaction, basis_set: BasisSet | dict[Atom, BasisSet], charge: int = 0, spin_difference: int = 0, embedded_atoms: Sequence[int] | None = None, solvent: Solvent | Sequence[Solvent] | None = None, aux_basis_set: BasisSet | dict[Atom, BasisSet] | None = None) → None

Initialize the ReactionConfiguration class.

Parameters:

  • reaction (Reaction) – A reaction object representing the reaction path.

  • basis_set (BasisSet | dict[Atom, BasisSet]) – The basis set to use for the calculation.

  • charge (int) – The charge of the system.

  • spin_difference (int) – The difference between alpha (spin up) and beta electrons (spin down) of the system.

  • embedded_atoms (Sequence[int] | None) – The atoms to embed in the calculation.

  • solvent (Solvent | Sequence[Solvent] | None) – Solvent for the molecular configurations to be embedded. If a sequence, it should have one per image.

  • aux_basis_set (BasisSet | dict[Atom, BasisSet] | None) – Auxiliary basis set, used for density fitting, to use for the atoms types in the molecule. Either a single basis set to use for all atoms, or a dictionary specifying specific basis sets for each chemical element in the molecule.

Return type:

None