OutputDoc

class emmet.core.qc_tasks.OutputDoc(**data)

Bases: BaseModel

Parameters:

• initial_molecule (Molecule)

• optimized_molecule (Molecule | None)

• final_energy (float)

• enthalpy (float | None)

• entropy (float | None)

• dipoles (dict[str, Any] | None)

• mulliken (list[Any] | None)

• resp (list[float | list[Any]] | None)

• nbo (dict[str, Any] | None)

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

• frequency_modes (list | str | None)

classmethod from_qchem_calc_doc(calc_doc)

Create a summary of QChem calculation outputs from a QChem calculation document.

Return type:

OutputDoc

Parameters:

calc_doc (Calculation)

Parameters

calc_doc

A QChem calculation document.

kwargs

Any other additional keyword arguments

Returns

OutputDoc

The calculation output summary

model_config: ClassVar[ConfigDict] = {}

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