CalculationOutput

class emmet.core.qchem.calculation.CalculationOutput(**data)

Bases: BaseModel

Document defining QChem calculation outputs.

Parameters:

• optimized_molecule (Molecule | None)

• mulliken (list | dict[str, Any] | None)

• esp (list | dict[str, Any] | None)

• resp (list | dict[str, Any] | None)

• nbo_data (dict[str, Any] | None)

• frequencies (dict[str, Any] | list | None)

• frequency_modes (list | str | None)

• final_energy (str | float | None)

• enthalpy (str | float | None)

• entropy (str | float | None)

• scan_energies (dict[str, Any] | None)

• scan_geometries (list | dict[str, Any] | None)

• scan_molecules (list | dict[str, Any] | Molecule | None)

• pcm_gradients (dict[str, Any] | ndarray | list | None)

• cds_gradients (dict[str, Any] | ndarray | list | None)

• dipoles (dict[str, Any] | None)

• gap_info (dict[str, Any] | None)

classmethod from_qcoutput(qcoutput)

Create a QChem output document from a QCOutput object.

Return type:

CalculationOutput

Parameters:

qcoutput (QCOutput)

Parameters

qcoutput

A QCOutput object.

Returns

CalculationOutput

The output document.

model_config: ClassVar[ConfigDict] = {'arbitrary_types_allowed': True}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].