Qc

schemas.atomistic.qc.QCSchema

Bases: BaseModel, YamlIO

This section encompasses data pertaining to quantum mechanical descriptions or calculations that are not covered in the system documentation. It includes specialized parameters and results specific to quantum mechanics that are essential for advanced computational chemistry and physics analysis.

electron_frozen_num: Annotated[int | None, {cadence: molecule, uuid: '5b44b60c-8435-41c4-88d5-cb4a1883b75b'}] = Field(default=None) class-attribute instance-attribute

Specifies the total number of electrons considered as frozen in quantum chemical calculations.

Frozen electrons are those that are not included in the active space for electronic structure calculations. This approach is used to simplify the computational process by reducing the number of electrons that need to be actively considered, thereby focusing on those more likely to be involved in chemical reactions or significant bonding interactions.

Cadence: molecule

UUID: 5b44b60c-8435-41c4-88d5-cb4a1883b75b