opi.output.models.json.property.properties.geometry

Classes

Geometries

Contains the geometry dependent calculated results in the ORCA job

Module Contents

class opi.output.models.json.property.properties.geometry.Geometries(/, **data)

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

Contains the geometry dependent calculated results in the ORCA job

Parameters:

data (Any)

geometry

Contains information about the molecule

Type:

Geometry | None default = None

energy

Contains information about the energies

Type:

EnergyList | None default = None

single_point_data

Contains information about the singlepoint

Type:

SinglePointData | None default = None

mulliken_population_analysis

Contains information about the Mulliken Population analyse

Type:

list[PopulationAnalysis] | None default = None

loewdin_population_analysis

Contains information about the Loewdin Population analyse

Type:

list[PopulationAnalysis] | None default = None

chelpg_population_analysis

Contains the information about the charges from electrostatic potentials using a grid-based population analysis (CHELPG)

Type:

list[PopulationAnalysis] | None default = None

hirshfeld_population_analysis

Contains information about the Hirshfeld population analyse

Type:

list[HirshfeldPopulationAnalysis] | None default = None

mayer_population_analysis

Contains information about the Mayer population analyse

Type:

list[MayerPopulationAnalysis] | None default = None

mbis_population_analysis

Contains information about the MBIS population analysis

Type:

list[MbisPopAnalysis] | None default = None

calculation_info

Contains information of the Calculation

Type:

CalcInfo | None default = None

dipole_moment

Contains information about the dipole moment

Type:

list[Dipole] | None default = None

nuclear_gradient

Contains information about the nuclear gradients for geometry Optimization

Type:

list[NucGradient] | None default = None

dft_energy

Contains information about all energies calculated for DFT

Type:

list[DftEnergy] | None default = None

vdw_correction

Contains information about the Van-der-Waals correction

Type:

VdwCorrection | None default = None

hessian

Contains information about the Hessian-matrix

Type:

Hessian | None default = None

solvation_details

Contains information about the used solvent and the solvent model

Type:

SolvDetails | None default = None

polarizability

Contains information about the polarizability of the molecule

Type:

list[Polarizability] | None default = None

absorption_spectrum

Contains the information about the calculated UVVis spectra

Type:

list[Spectrum] | None default = None

ecd_spectrum

Contains the information about the calculated ecd spectra

Type:

list[Spectrum] | None default = None

a_tensor

Contains all the A-Tensor of the EPR calculation

Type:

list[Tensor] | None default = None

efg_tensor

Contains all the EFG-Tensor of the EPR calculation

Type:

list[EfgTensor] | None default = None

g_tensor

Contains all the G-Tensor of the EPR calculation

Type:

list[Gtensor] | None default = None

spin_spin_coupling

Contains information about the Spin-SpinCoupling

Type:

SpinSpinCoupling | None default = None

chemical_shift

Contains information about the chemical shift on SCF level

Type:

list[ChemicalShift] | None default = None

natural_orbitals

Contains information about the natural orbitals

Type:

NaturalOrbitals | None default = None

mdci_led

Contains information about the local energy decomposition (LED)

Type:

Led | None default = None

mdci_adld

Contains information about the mdci atomic decomposition of London dispersion (ADLD)

Type:

MdciAdld | None default = None

mdci_adex

Contains information about the atomic decomposition of exchange (ADEX)

Type:

MdciAdex | None default = None

broken_symmetry

Contains information about the broken symmetry calculation

Type:

BrokenSym | None default = None

quadrupole_moment

Contains the information about the SCF calculated quadruple moment

Type:

list[QuadrupleMoment] | None default = None

cipsi_energies

Contains the information about the CIPSI calculation

Type:

list[CiPsi] | None default = None

energy_extrapolation

Contains information about the energy extrapolation

Type:

EnergyExtrapolation | None default = None

roci_energy

Contains information about the ROCI energy

Type:

list[RoCiEnergy] | None default = None

thermochemistry_energies

Contains information about thermostatistical corrections and final free energies

Type:

list[ThermochemistryEnergy] | None = None

geometry: opi.output.models.json.property.properties.geom.Geometry | None = None

energy: opi.output.models.json.property.properties.energy_list.EnergyList | None = None

single_point_data: opi.output.models.json.property.properties.single_point_data.SinglePointData | None = None

mulliken_population_analysis: list[opi.output.models.json.property.properties.popanalysis.PopulationAnalysis] | None = None

loewdin_population_analysis: list[opi.output.models.json.property.properties.popanalysis.PopulationAnalysis] | None = None

chelpg_population_analysis: list[opi.output.models.json.property.properties.popanalysis.PopulationAnalysis] | None = None

hirshfeld_population_analysis: list[opi.output.models.json.property.properties.hirshfeldpopanalysis.HirshfeldPopulationAnalysis] | None = None

mayer_population_analysis: list[opi.output.models.json.property.properties.mayerpopanalysis.MayerPopulationAnalysis] | None = None

mbis_population_analysis: list[opi.output.models.json.property.properties.mbis.MbisPopAnalysis] | None = None

calculation_info: opi.output.models.json.property.properties.calc_info.CalcInfo | None = None

dipole_moment: list[opi.output.models.json.property.properties.dipole.Dipole] | None = None

nuclear_gradient: list[opi.output.models.json.property.properties.gradient.NucGradient] | None = None

dft_energy: opi.output.models.json.property.properties.dftenergy.DftEnergy | None = None

vdw_correction: opi.output.models.json.property.properties.van_der_waals_correction.VdwCorrection | None = None

hessian: opi.output.models.json.property.properties.hess.Hessian | None = None

solvation_details: opi.output.models.json.property.properties.solvation.SolvDetails | None = None

polarizability: list[opi.output.models.json.property.properties.polarisation.Polarizability] | None = None

absorption_spectrum: list[opi.output.models.json.property.properties.spectrum.Spectrum] | None = None

ecd_spectrum: list[opi.output.models.json.property.properties.spectrum.Spectrum] | None = None

a_tensor: list[opi.output.models.json.property.properties.tensor.Tensor] | None = None

efg_tensor: list[opi.output.models.json.property.properties.efgtensor.EfgTensor] | None = None

g_tensor: list[opi.output.models.json.property.properties.gtensor.Gtensor] | None = None

spin_spin_coupling: list[opi.output.models.json.property.properties.spin_coupling.SpinSpinCoupling] | None = None

chemical_shift: list[opi.output.models.json.property.properties.chem_shift.ChemicalShift] | None = None

natural_orbitals: opi.output.models.json.property.properties.nat_orbitals.NaturalOrbitals | None = None

mdci_led: opi.output.models.json.property.properties.led.Led | None = None

mdci_adld: opi.output.models.json.property.properties.mdci_adld.MdciAdld | None = None

mdci_adex: opi.output.models.json.property.properties.mdci_adex.MdciAdex | None = None

broken_symmetry: opi.output.models.json.property.properties.bs.BrokenSym | None = None

quadrupole_moment: list[opi.output.models.json.property.properties.quadrupole.QuadrupoleMoment] | None = None

cipsi_energies: list[opi.output.models.json.property.properties.ci_psi.CiPsi] | None = None

energy_extrapolation: opi.output.models.json.property.properties.energy_extrap.EnergyExtrapolation | None = None

roci_energy: list[opi.output.models.json.property.properties.roci_en.RoCiEnergy] | None = None

thermochemistry_energies: list[opi.output.models.json.property.properties.thermo.ThermochemistryEnergy] | None = None