Interaction Energy Decomposition

Interaction energy decomposition workflow - SAPT0 decomposition between molecular fragments.

InteractionEnergyDecompositionResult `dataclass`

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

Bases: WorkflowResult

Result from an interaction energy decomposition workflow.

fragment1_indices `property`

fragment1_indices: list[int]

Atom indices (1-indexed) defining fragment 1.

total_interaction_energy `property`

total_interaction_energy: float | None

Total interaction energy (kcal/mol).

electrostatic_interaction_energy `property`

electrostatic_interaction_energy: float | None

Electrostatic interaction energy (kcal/mol).

exchange_interaction_energy `property`

exchange_interaction_energy: float | None

Exchange interaction energy (kcal/mol).

dispersion_interaction_energy `property`

dispersion_interaction_energy: float | None

Dispersion interaction energy (kcal/mol).

induction_interaction_energy `property`

induction_interaction_energy: float | None

Induction interaction energy (kcal/mol).

submit_interaction_energy_decomposition_workflow

submit_interaction_energy_decomposition_workflow(initial_molecule: StructureInput, fragment1_indices: list[int], method: Literal['sapt0'] = 'sapt0', basis_set: str = 'jun-cc-pVDZ', name: str = 'Interaction Energy Decomposition', folder_uuid: str | None = None, folder: Folder | None = None, max_credits: int | None = None, webhook_url: str | None = None, is_draft: bool = False) -> Workflow[InteractionEnergyDecompositionResult]

Submits an interaction energy decomposition (SAPT0) workflow to the API.

Decomposes the interaction energy between two molecular fragments into electrostatic, exchange, dispersion, and induction components.

Parameters:

Name	Type	Description	Default
`initial_molecule`	`StructureInput`	dimer molecule to decompose	required
`fragment1_indices`	`list[int]`	atom indices (1-indexed) defining fragment 1. Fragment 2 is all remaining atoms	required
`method`	`Literal['sapt0']`	energy decomposition method. Currently only `"sapt0"` is supported	`'sapt0'`
`basis_set`	`str`	basis set for the calculation. Defaults to `"jun-cc-pVDZ"`	`'jun-cc-pVDZ'`
`name`	`str`	name of the workflow	`'Interaction Energy Decomposition'`
`folder_uuid`	`str \| None`	UUID of the folder to place the workflow in	`None`
`folder`	`Folder \| None`	destination folder	`None`
`max_credits`	`int \| None`	maximum credits for the workflow	`None`
`webhook_url`	`str \| None`	URL that Rowan will POST to when the workflow completes	`None`
`is_draft`	`bool`	save as a draft without starting execution	`False`

Returns:

Type	Description
`Workflow[InteractionEnergyDecompositionResult]`	submitted workflow

Raises:

Type	Description
`ValueError`	both folder and folder_uuid are provided, or if fragment 1 contains atoms covalently bonded to atoms outside fragment 1
`HTTPStatusError`	request to the API fails

Interaction Energy Decomposition