opi.output.models.json.property.properties.dipole¶
Classes¶
Has the Information about the dipole-Moment calculated by the ORCA Job |
Module Contents¶
- class opi.output.models.json.property.properties.dipole.Dipole(/, **data)¶
Bases:
opi.output.models.base.get_item.GetItemHas the Information about the dipole-Moment calculated by the ORCA Job
- Parameters:
data (Any)
- method¶
Used method: SCF, DFT, CC or similar
- Type:
StrictStr
- level¶
Typ and relaxation of the density
- Type:
StrictStr
- mult¶
Multiplicity of the molecule
- Type:
StrictPositiveInt
- state¶
Electronic state
- Type:
StrictInt
- irrep¶
Irreducible representation of the electronic state
- Type:
StrictInt
- doatomicdipole¶
Should the dipole atom calculation be done
- Type:
StrictBool
- dipoleeleccontrib¶
Contribution of the electrons on the dipole moment in all three dimension
- Type:
list[list[StrictFiniteFloat]]
- dipolenuccontrib¶
Contribution of the nucleus on the dipole moment in all three dimension
- Type:
list[list[StrictFiniteFloat]]
- dipolemagnitude¶
Float absolute dipole moment independent of direction
- Type:
StrictNonNegativeFloat
- dipoletotal¶
Total dipole moment in all three dimension
- Type:
list[list[StrictFiniteFloat]]
- method: pydantic.StrictStr | None = None¶
- level: pydantic.StrictStr | None = None¶
- mult: opi.output.models.base.strict_types.StrictPositiveInt | None = None¶
- state: pydantic.StrictInt | None = None¶
- irrep: pydantic.StrictInt | None = None¶
- doatomicdipole: pydantic.StrictBool | None = None¶
- dipoleeleccontrib: list[list[opi.output.models.base.strict_types.StrictFiniteFloat]] | None = None¶
- dipolenuccontrib: list[list[opi.output.models.base.strict_types.StrictFiniteFloat]] | None = None¶
- dipolemagnitude: opi.output.models.base.strict_types.StrictNonNegativeFloat | None = None¶
- dipoletotal: list[list[opi.output.models.base.strict_types.StrictFiniteFloat]] | None = None¶