OutputSummary

class emmet.core.qchem.task.OutputSummary(**data)

Bases: BaseModel

Summary of an output for a Q-Chem calculation

Parameters:

• initial_molecule (Molecule | None)

• optimized_molecule (Molecule | None)

• final_energy (float | None)

• enthalpy (float | None)

• entropy (float | None)

• mulliken (list[Any] | None)

• resp (list[float] | None)

• nbo (dict[str, Any] | None)

• frequencies (list[float] | None)

• dipoles (dict[str, Any] | None)

• gradients (list[list[float]] | None)

• precise_gradients (list[list[float]] | None)

• pcm_gradients (list[list[float]] | None)

• CDS_gradients (list[list[float]] | None)

model_config: ClassVar[ConfigDict] = {}

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