Electronic Properties

Electronic properties workflow - calculate electronic properties.

MolecularOrbital dataclass

MolecularOrbital(
    points: tuple[tuple[float, float, float, float], ...],
    occupation: int,
    energy: float,
)

Molecular orbital with cube data.

Parameters:

Name	Type	Description	Default
points	tuple[tuple[float, float, float, float], ...]	Cube data as (x, y, z, value) points (Bohr).	required
occupation	int	Occupation number (0, 1, or 2).	required
energy	float	Orbital energy (Hartree).	required

ElectronicPropertiesResult dataclass

ElectronicPropertiesResult(
    workflow_data: dict[str, Any],
    workflow_type: str,
    workflow_uuid: str,
    complete: bool = True,
)

Bases: WorkflowResult

Result from an electronic-properties workflow.

dipole property

dipole: tuple[float, float, float] | None

Dipole moment vector (Debye).

quadrupole property

quadrupole: (
    tuple[
        tuple[float, float, float],
        tuple[float, float, float],
        tuple[float, float, float],
    ]
    | None
)

Quadrupole moment tensor (Debye*A).

mulliken_charges property

mulliken_charges: list[float] | None

Mulliken partial charges on each atom.

lowdin_charges property

lowdin_charges: list[float] | None

Lowdin partial charges on each atom.

wiberg_bond_orders property

wiberg_bond_orders: list[tuple[int, int, float]]

Wiberg bond orders as (atom1, atom2, order) tuples.

mayer_bond_orders property

mayer_bond_orders: list[tuple[int, int, float]]

Mayer bond orders as (atom1, atom2, order) tuples.

density_cube property

density_cube: list[tuple[float, float, float, float]] | None

Electron density cube as list of (x, y, z, value) points.

electrostatic_potential_cube property

electrostatic_potential_cube: (
    list[tuple[float, float, float, float]] | None
)

Electrostatic potential cube as list of (x, y, z, value) points.

molecular_orbitals property

molecular_orbitals: dict[int, MolecularOrbital]

Molecular orbitals indexed by orbital number.

homo property

homo: MolecularOrbital | None

Highest occupied molecular orbital (HOMO). Energy in Hartree.

lumo property

lumo: MolecularOrbital | None

Lowest unoccupied molecular orbital (LUMO). Energy in Hartree.

homo_lumo_gap property

homo_lumo_gap: float | None

HOMO-LUMO gap (Hartree).

submit_electronic_properties_workflow

submit_electronic_properties_workflow(
    initial_molecule: StructureInput,
    method: Method | str = "b97_3c",
    basis_set: str | None = None,
    compute_density_cube: bool = True,
    compute_electrostatic_potential_cube: bool = True,
    compute_num_occupied_orbitals: int = 1,
    compute_num_virtual_orbitals: int = 1,
    name: str = "Electronic Properties Workflow",
    folder_uuid: str | None = None,
    folder: Folder | None = None,
    max_credits: int | None = None,
    webhook_url: str | None = None,
    is_draft: bool = False,
) -> Workflow

Submits an electronic-properties workflow to the API.

Parameters:

Name	Type	Description	Default
initial_molecule	StructureInput	Molecule to calculate electronic properties for.	required
method	Method | str	Method to use for the calculation.	'b97_3c'
basis_set	str | None	Basis set to use (if any).	None
compute_density_cube	bool	Whether to compute the density cube.	True
compute_electrostatic_potential_cube	bool	Whether to compute the electrostatic potential cube.	True
compute_num_occupied_orbitals	int	Number of occupied orbitals to save.	1
compute_num_virtual_orbitals	int	Number of virtual orbitals to save.	1
name	str	Name of the workflow.	'Electronic Properties Workflow'
folder_uuid	str | None	UUID of the folder to place the workflow in.	None
folder	Folder | None	Folder object to store the workflow in.	None
max_credits	int | None	Maximum number of credits to use for the workflow.	None
webhook_url	str | None	URL that Rowan will POST to when the workflow completes.	None
is_draft	bool	If True, submit the workflow as a draft without starting execution.	False

Returns:

Type	Description
Workflow	Workflow object representing the submitted workflow.

Raises:

Type	Description
ValueError	If the method is not supported by the psi4 engine.
requests.HTTPError	if the request to the API fails.