opi.output.models.json.property.properties.spin_coupling

Classes

SpinSpinCoupling

This class contains the information about the spin spin coupling

Module Contents

class opi.output.models.json.property.properties.spin_coupling.SpinSpinCoupling(/, **data)

Bases: opi.output.models.base.get_item.GetItem

This class contains the information about the spin spin coupling

Parameters:

data (Any)

method

Used Method in this calculation

Type:

StrictStr

level

Type and relaxation of density

Type:

StrictStr

mult

Multiplicity

Type:

StrictPositiveInt

irrep

Irreducible representation

Type:

StrictNonNegativeInt

state

Electronic state

Type:

StrictInt

numofnucpairs

Number of nuclei pairs to calculate

Type:

StrictPositiveInt

numofnucpairsdso

Number of nuclear pairs to calculate DSO

Type:

StrictPositiveInt

numofnucpairspso

Number of nuclear pairs to calculate PSO

Type:

StrictPositiveInt

numofnucpairsfc

Number of nuclear pairs to calculate FC

Type:

StrictPositiveInt

numofnucpairssd

Number of nuclear pairs to calculate SD

Type:

StrictPositiveInt

pairsinfo

Index1, atom number 1, index 2 and atom number 2 of atoms that builds a pair

Type:

list[tuple[StrictPositiveInt, StrictPositiveInt, StrictPositiveInt, StrictPositiveInt]]

pairsdistances

Distance of each pair

Type:

list[list[StrictPositiveFloat]]

pairstotalssciso

Spi-Spin coupling constant of each pair

Type:

list[list[StrictPositiveFloat]]

method: pydantic.StrictStr | None = None

level: pydantic.StrictStr | None = None

mult: opi.output.models.base.strict_types.StrictPositiveInt | None = None

irrep: opi.output.models.base.strict_types.StrictNonNegativeInt | None = None

state: pydantic.StrictInt | None = None

numofnucpairs: opi.output.models.base.strict_types.StrictPositiveInt | None = None

numofnucpairsdso: opi.output.models.base.strict_types.StrictPositiveInt | None = None

numofnucpairspso: opi.output.models.base.strict_types.StrictPositiveInt | None = None

numofnucpairsfc: opi.output.models.base.strict_types.StrictPositiveInt | None = None

numofnucpairssd: opi.output.models.base.strict_types.StrictPositiveInt | None = None

pairsinfo: list[tuple[opi.output.models.base.strict_types.StrictPositiveInt, opi.output.models.base.strict_types.StrictPositiveInt, opi.output.models.base.strict_types.StrictPositiveInt, opi.output.models.base.strict_types.StrictPositiveInt]] | None = None

pairsdistances: list[list[opi.output.models.base.strict_types.StrictPositiveFloat]] | None = None

pairstotalssciso: list[list[opi.output.models.base.strict_types.StrictFiniteFloat]] | None = None