AtomicResultProperties

pydantic model qcelemental.models.AtomicResultProperties[source]

Named properties of quantum chemistry computations following the MolSSI QCSchema.

All arrays are stored flat but must be reshapable into the dimensions in attribute shape, with abbreviations as follows:

Show JSON schema
{
   "title": "AtomicResultProperties",
   "description": "Named properties of quantum chemistry computations following the MolSSI QCSchema.\n\nAll arrays are stored flat but must be reshapable into the dimensions in attribute ``shape``, with abbreviations as follows:\n\n* nao: number of atomic orbitals = :attr:`~qcelemental.models.AtomicResultProperties.calcinfo_nbasis`\n* nmo: number of molecular orbitals = :attr:`~qcelemental.models.AtomicResultProperties.calcinfo_nmo`",
   "type": "object",
   "properties": {
      "calcinfo_nbasis": {
         "title": "Calcinfo Nbasis",
         "description": "The number of basis functions for the computation.",
         "type": "integer"
      },
      "calcinfo_nmo": {
         "title": "Calcinfo Nmo",
         "description": "The number of molecular orbitals for the computation.",
         "type": "integer"
      },
      "calcinfo_nalpha": {
         "title": "Calcinfo Nalpha",
         "description": "The number of alpha electrons in the computation.",
         "type": "integer"
      },
      "calcinfo_nbeta": {
         "title": "Calcinfo Nbeta",
         "description": "The number of beta electrons in the computation.",
         "type": "integer"
      },
      "calcinfo_natom": {
         "title": "Calcinfo Natom",
         "description": "The number of atoms in the computation.",
         "type": "integer"
      },
      "nuclear_repulsion_energy": {
         "title": "Nuclear Repulsion Energy",
         "description": "The nuclear repulsion energy.",
         "type": "number"
      },
      "return_energy": {
         "title": "Return Energy",
         "description": "The energy of the requested method, identical to :attr:`~qcelemental.models.AtomicResult.return_result` for :attr:`~qcelemental.models.AtomicInput.driver`\\ =\\ :attr:`~qcelemental.models.DriverEnum.energy` computations.",
         "type": "number"
      },
      "return_gradient": {
         "title": "Return Gradient",
         "description": "The gradient of the requested method, identical to :attr:`~qcelemental.models.AtomicResult.return_result` for :attr:`~qcelemental.models.AtomicInput.driver`\\ =\\ :attr:`~qcelemental.models.DriverEnum.gradient` computations.",
         "units": "E_h/a0",
         "type": "array",
         "items": {
            "type": "number"
         }
      },
      "return_hessian": {
         "title": "Return Hessian",
         "description": "The Hessian of the requested method, identical to :attr:`~qcelemental.models.AtomicResult.return_result` for :attr:`~qcelemental.models.AtomicInput.driver`\\ =\\ :attr:`~qcelemental.models.DriverEnum.hessian` computations.",
         "units": "E_h/a0^2",
         "type": "array",
         "items": {
            "type": "number"
         }
      },
      "scf_one_electron_energy": {
         "title": "Scf One Electron Energy",
         "description": "The one-electron (core Hamiltonian) energy contribution to the total SCF energy.",
         "units": "E_h",
         "type": "number"
      },
      "scf_two_electron_energy": {
         "title": "Scf Two Electron Energy",
         "description": "The two-electron energy contribution to the total SCF energy.",
         "units": "E_h",
         "type": "number"
      },
      "scf_vv10_energy": {
         "title": "Scf Vv10 Energy",
         "description": "The VV10 functional energy contribution to the total SCF energy.",
         "units": "E_h",
         "type": "number"
      },
      "scf_xc_energy": {
         "title": "Scf Xc Energy",
         "description": "The functional (XC) energy contribution to the total SCF energy.",
         "units": "E_h",
         "type": "number"
      },
      "scf_dispersion_correction_energy": {
         "title": "Scf Dispersion Correction Energy",
         "description": "The dispersion correction appended to an underlying functional when a DFT-D method is requested.",
         "units": "E_h",
         "type": "number"
      },
      "scf_dipole_moment": {
         "title": "Scf Dipole Moment",
         "description": "The SCF X, Y, and Z dipole components",
         "units": "e a0",
         "type": "array",
         "items": {
            "type": "number"
         }
      },
      "scf_quadrupole_moment": {
         "title": "Scf Quadrupole Moment",
         "description": "The quadrupole components (redundant; 6 unique).",
         "shape": [
            3,
            3
         ],
         "units": "e a0^2",
         "type": "array",
         "items": {
            "type": "number"
         }
      },
      "scf_total_energy": {
         "title": "Scf Total Energy",
         "description": "The total electronic energy of the SCF stage of the calculation.",
         "units": "E_h",
         "type": "number"
      },
      "scf_total_gradient": {
         "title": "Scf Total Gradient",
         "description": "The total electronic gradient of the SCF stage of the calculation.",
         "units": "E_h/a0",
         "type": "array",
         "items": {
            "type": "number"
         }
      },
      "scf_total_hessian": {
         "title": "Scf Total Hessian",
         "description": "The total electronic Hessian of the SCF stage of the calculation.",
         "units": "E_h/a0^2",
         "type": "array",
         "items": {
            "type": "number"
         }
      },
      "scf_iterations": {
         "title": "Scf Iterations",
         "description": "The number of SCF iterations taken before convergence.",
         "type": "integer"
      },
      "mp2_same_spin_correlation_energy": {
         "title": "Mp2 Same Spin Correlation Energy",
         "description": "The portion of MP2 doubles correlation energy from same-spin (i.e. triplet) correlations, without any user scaling.",
         "units": "E_h",
         "type": "number"
      },
      "mp2_opposite_spin_correlation_energy": {
         "title": "Mp2 Opposite Spin Correlation Energy",
         "description": "The portion of MP2 doubles correlation energy from opposite-spin (i.e. singlet) correlations, without any user scaling.",
         "units": "E_h",
         "type": "number"
      },
      "mp2_singles_energy": {
         "title": "Mp2 Singles Energy",
         "description": "The singles portion of the MP2 correlation energy. Zero except in ROHF.",
         "units": "E_h",
         "type": "number"
      },
      "mp2_doubles_energy": {
         "title": "Mp2 Doubles Energy",
         "description": "The doubles portion of the MP2 correlation energy including same-spin and opposite-spin correlations.",
         "units": "E_h",
         "type": "number"
      },
      "mp2_correlation_energy": {
         "title": "Mp2 Correlation Energy",
         "description": "The MP2 correlation energy.",
         "units": "E_h",
         "type": "number"
      },
      "mp2_total_energy": {
         "title": "Mp2 Total Energy",
         "description": "The total MP2 energy (MP2 correlation energy + HF energy).",
         "units": "E_h",
         "type": "number"
      },
      "mp2_dipole_moment": {
         "title": "Mp2 Dipole Moment",
         "description": "The MP2 X, Y, and Z dipole components.",
         "shape": [
            3
         ],
         "units": "e a0",
         "type": "array",
         "items": {
            "type": "number"
         }
      },
      "ccsd_same_spin_correlation_energy": {
         "title": "Ccsd Same Spin Correlation Energy",
         "description": "The portion of CCSD doubles correlation energy from same-spin (i.e. triplet) correlations, without any user scaling.",
         "units": "E_h",
         "type": "number"
      },
      "ccsd_opposite_spin_correlation_energy": {
         "title": "Ccsd Opposite Spin Correlation Energy",
         "description": "The portion of CCSD doubles correlation energy from opposite-spin (i.e. singlet) correlations, without any user scaling.",
         "units": "E_h",
         "type": "number"
      },
      "ccsd_singles_energy": {
         "title": "Ccsd Singles Energy",
         "description": "The singles portion of the CCSD correlation energy. Zero except in ROHF.",
         "units": "E_h",
         "type": "number"
      },
      "ccsd_doubles_energy": {
         "title": "Ccsd Doubles Energy",
         "description": "The doubles portion of the CCSD correlation energy including same-spin and opposite-spin correlations.",
         "units": "E_h",
         "type": "number"
      },
      "ccsd_correlation_energy": {
         "title": "Ccsd Correlation Energy",
         "description": "The CCSD correlation energy.",
         "units": "E_h",
         "type": "number"
      },
      "ccsd_total_energy": {
         "title": "Ccsd Total Energy",
         "description": "The total CCSD energy (CCSD correlation energy + HF energy).",
         "units": "E_h",
         "type": "number"
      },
      "ccsd_dipole_moment": {
         "title": "Ccsd Dipole Moment",
         "description": "The CCSD X, Y, and Z dipole components.",
         "shape": [
            3
         ],
         "units": "e a0",
         "type": "array",
         "items": {
            "type": "number"
         }
      },
      "ccsd_iterations": {
         "title": "Ccsd Iterations",
         "description": "The number of CCSD iterations taken before convergence.",
         "type": "integer"
      },
      "ccsd_prt_pr_correlation_energy": {
         "title": "Ccsd Prt Pr Correlation Energy",
         "description": "The CCSD(T) correlation energy.",
         "units": "E_h",
         "type": "number"
      },
      "ccsd_prt_pr_total_energy": {
         "title": "Ccsd Prt Pr Total Energy",
         "description": "The total CCSD(T) energy (CCSD(T) correlation energy + HF energy).",
         "units": "E_h",
         "type": "number"
      },
      "ccsd_prt_pr_dipole_moment": {
         "title": "Ccsd Prt Pr Dipole Moment",
         "description": "The CCSD(T) X, Y, and Z dipole components.",
         "shape": [
            3
         ],
         "units": "e a0",
         "type": "array",
         "items": {
            "type": "number"
         }
      },
      "ccsdt_correlation_energy": {
         "title": "Ccsdt Correlation Energy",
         "description": "The CCSDT correlation energy.",
         "units": "E_h",
         "type": "number"
      },
      "ccsdt_total_energy": {
         "title": "Ccsdt Total Energy",
         "description": "The total CCSDT energy (CCSDT correlation energy + HF energy).",
         "units": "E_h",
         "type": "number"
      },
      "ccsdt_dipole_moment": {
         "title": "Ccsdt Dipole Moment",
         "description": "The CCSDT X, Y, and Z dipole components.",
         "shape": [
            3
         ],
         "units": "e a0",
         "type": "array",
         "items": {
            "type": "number"
         }
      },
      "ccsdt_iterations": {
         "title": "Ccsdt Iterations",
         "description": "The number of CCSDT iterations taken before convergence.",
         "type": "integer"
      },
      "ccsdtq_correlation_energy": {
         "title": "Ccsdtq Correlation Energy",
         "description": "The CCSDTQ correlation energy.",
         "units": "E_h",
         "type": "number"
      },
      "ccsdtq_total_energy": {
         "title": "Ccsdtq Total Energy",
         "description": "The total CCSDTQ energy (CCSDTQ correlation energy + HF energy).",
         "units": "E_h",
         "type": "number"
      },
      "ccsdtq_dipole_moment": {
         "title": "Ccsdtq Dipole Moment",
         "description": "The CCSDTQ X, Y, and Z dipole components.",
         "shape": [
            3
         ],
         "units": "e a0",
         "type": "array",
         "items": {
            "type": "number"
         }
      },
      "ccsdtq_iterations": {
         "title": "Ccsdtq Iterations",
         "description": "The number of CCSDTQ iterations taken before convergence.",
         "type": "integer"
      }
   },
   "additionalProperties": false
}

Fields
  • calcinfo_nalpha (Optional[int])

  • calcinfo_natom (Optional[int])

  • calcinfo_nbasis (Optional[int])

  • calcinfo_nbeta (Optional[int])

  • calcinfo_nmo (Optional[int])

  • ccsd_correlation_energy (Optional[float])

  • ccsd_dipole_moment (Optional[qcelemental.models.types.Array])

  • ccsd_doubles_energy (Optional[float])

  • ccsd_iterations (Optional[int])

  • ccsd_opposite_spin_correlation_energy (Optional[float])

  • ccsd_prt_pr_correlation_energy (Optional[float])

  • ccsd_prt_pr_dipole_moment (Optional[qcelemental.models.types.Array])

  • ccsd_prt_pr_total_energy (Optional[float])

  • ccsd_same_spin_correlation_energy (Optional[float])

  • ccsd_singles_energy (Optional[float])

  • ccsd_total_energy (Optional[float])

  • ccsdt_correlation_energy (Optional[float])

  • ccsdt_dipole_moment (Optional[qcelemental.models.types.Array])

  • ccsdt_iterations (Optional[int])

  • ccsdt_total_energy (Optional[float])

  • ccsdtq_correlation_energy (Optional[float])

  • ccsdtq_dipole_moment (Optional[qcelemental.models.types.Array])

  • ccsdtq_iterations (Optional[int])

  • ccsdtq_total_energy (Optional[float])

  • mp2_correlation_energy (Optional[float])

  • mp2_dipole_moment (Optional[qcelemental.models.types.Array])

  • mp2_doubles_energy (Optional[float])

  • mp2_opposite_spin_correlation_energy (Optional[float])

  • mp2_same_spin_correlation_energy (Optional[float])

  • mp2_singles_energy (Optional[float])

  • mp2_total_energy (Optional[float])

  • nuclear_repulsion_energy (Optional[float])

  • return_energy (Optional[float])

  • return_gradient (Optional[qcelemental.models.types.Array])

  • return_hessian (Optional[qcelemental.models.types.Array])

  • scf_dipole_moment (Optional[qcelemental.models.types.Array])

  • scf_dispersion_correction_energy (Optional[float])

  • scf_iterations (Optional[int])

  • scf_one_electron_energy (Optional[float])

  • scf_quadrupole_moment (Optional[qcelemental.models.types.Array])

  • scf_total_energy (Optional[float])

  • scf_total_gradient (Optional[qcelemental.models.types.Array])

  • scf_total_hessian (Optional[qcelemental.models.types.Array])

  • scf_two_electron_energy (Optional[float])

  • scf_vv10_energy (Optional[float])

  • scf_xc_energy (Optional[float])

Validators
  • _validate_derivs » return_gradient

  • _validate_derivs » return_hessian

  • _validate_derivs » scf_total_gradient

  • _validate_derivs » scf_total_hessian

  • _validate_poles » ccsd_dipole_moment

  • _validate_poles » ccsd_prt_pr_dipole_moment

  • _validate_poles » mp2_dipole_moment

  • _validate_poles » scf_dipole_moment

  • _validate_poles » scf_quadrupole_moment

field calcinfo_nalpha: Optional[int] = None

The number of alpha electrons in the computation.

field calcinfo_natom: Optional[int] = None

The number of atoms in the computation.

field calcinfo_nbasis: Optional[int] = None

The number of basis functions for the computation.

field calcinfo_nbeta: Optional[int] = None

The number of beta electrons in the computation.

field calcinfo_nmo: Optional[int] = None

The number of molecular orbitals for the computation.

field ccsd_correlation_energy: Optional[float] = None

The CCSD correlation energy.

field ccsd_dipole_moment: Optional[Array] = None

The CCSD X, Y, and Z dipole components.

Constraints
  • type = array

  • items = {‘type’: ‘number’}

Validated by
  • _validate_poles

field ccsd_doubles_energy: Optional[float] = None

The doubles portion of the CCSD correlation energy including same-spin and opposite-spin correlations.

field ccsd_iterations: Optional[int] = None

The number of CCSD iterations taken before convergence.

field ccsd_opposite_spin_correlation_energy: Optional[float] = None

The portion of CCSD doubles correlation energy from opposite-spin (i.e. singlet) correlations, without any user scaling.

field ccsd_prt_pr_correlation_energy: Optional[float] = None

The CCSD(T) correlation energy.

field ccsd_prt_pr_dipole_moment: Optional[Array] = None

The CCSD(T) X, Y, and Z dipole components.

Constraints
  • type = array

  • items = {‘type’: ‘number’}

Validated by
  • _validate_poles

field ccsd_prt_pr_total_energy: Optional[float] = None

The total CCSD(T) energy (CCSD(T) correlation energy + HF energy).

field ccsd_same_spin_correlation_energy: Optional[float] = None

The portion of CCSD doubles correlation energy from same-spin (i.e. triplet) correlations, without any user scaling.

field ccsd_singles_energy: Optional[float] = None

The singles portion of the CCSD correlation energy. Zero except in ROHF.

field ccsd_total_energy: Optional[float] = None

The total CCSD energy (CCSD correlation energy + HF energy).

field ccsdt_correlation_energy: Optional[float] = None

The CCSDT correlation energy.

field ccsdt_dipole_moment: Optional[Array] = None

The CCSDT X, Y, and Z dipole components.

Constraints
  • type = array

  • items = {‘type’: ‘number’}

field ccsdt_iterations: Optional[int] = None

The number of CCSDT iterations taken before convergence.

field ccsdt_total_energy: Optional[float] = None

The total CCSDT energy (CCSDT correlation energy + HF energy).

field ccsdtq_correlation_energy: Optional[float] = None

The CCSDTQ correlation energy.

field ccsdtq_dipole_moment: Optional[Array] = None

The CCSDTQ X, Y, and Z dipole components.

Constraints
  • type = array

  • items = {‘type’: ‘number’}

field ccsdtq_iterations: Optional[int] = None

The number of CCSDTQ iterations taken before convergence.

field ccsdtq_total_energy: Optional[float] = None

The total CCSDTQ energy (CCSDTQ correlation energy + HF energy).

field mp2_correlation_energy: Optional[float] = None

The MP2 correlation energy.

field mp2_dipole_moment: Optional[Array] = None

The MP2 X, Y, and Z dipole components.

Constraints
  • type = array

  • items = {‘type’: ‘number’}

Validated by
  • _validate_poles

field mp2_doubles_energy: Optional[float] = None

The doubles portion of the MP2 correlation energy including same-spin and opposite-spin correlations.

field mp2_opposite_spin_correlation_energy: Optional[float] = None

The portion of MP2 doubles correlation energy from opposite-spin (i.e. singlet) correlations, without any user scaling.

field mp2_same_spin_correlation_energy: Optional[float] = None

The portion of MP2 doubles correlation energy from same-spin (i.e. triplet) correlations, without any user scaling.

field mp2_singles_energy: Optional[float] = None

The singles portion of the MP2 correlation energy. Zero except in ROHF.

field mp2_total_energy: Optional[float] = None

The total MP2 energy (MP2 correlation energy + HF energy).

field nuclear_repulsion_energy: Optional[float] = None

The nuclear repulsion energy.

field return_energy: Optional[float] = None

The energy of the requested method, identical to return_result for driver=energy computations.

field return_gradient: Optional[Array] = None

The gradient of the requested method, identical to return_result for driver=gradient computations.

Constraints
  • type = array

  • items = {‘type’: ‘number’}

Validated by
  • _validate_derivs

field return_hessian: Optional[Array] = None

The Hessian of the requested method, identical to return_result for driver=hessian computations.

Constraints
  • type = array

  • items = {‘type’: ‘number’}

Validated by
  • _validate_derivs

field scf_dipole_moment: Optional[Array] = None

The SCF X, Y, and Z dipole components

Constraints
  • type = array

  • items = {‘type’: ‘number’}

Validated by
  • _validate_poles

field scf_dispersion_correction_energy: Optional[float] = None

The dispersion correction appended to an underlying functional when a DFT-D method is requested.

field scf_iterations: Optional[int] = None

The number of SCF iterations taken before convergence.

field scf_one_electron_energy: Optional[float] = None

The one-electron (core Hamiltonian) energy contribution to the total SCF energy.

field scf_quadrupole_moment: Optional[Array] = None

The quadrupole components (redundant; 6 unique).

Constraints
  • type = array

  • items = {‘type’: ‘number’}

Validated by
  • _validate_poles

field scf_total_energy: Optional[float] = None

The total electronic energy of the SCF stage of the calculation.

field scf_total_gradient: Optional[Array] = None

The total electronic gradient of the SCF stage of the calculation.

Constraints
  • type = array

  • items = {‘type’: ‘number’}

Validated by
  • _validate_derivs

field scf_total_hessian: Optional[Array] = None

The total electronic Hessian of the SCF stage of the calculation.

Constraints
  • type = array

  • items = {‘type’: ‘number’}

Validated by
  • _validate_derivs

field scf_two_electron_energy: Optional[float] = None

The two-electron energy contribution to the total SCF energy.

field scf_vv10_energy: Optional[float] = None

The VV10 functional energy contribution to the total SCF energy.

field scf_xc_energy: Optional[float] = None

The functional (XC) energy contribution to the total SCF energy.

dict(*args, **kwargs)[source]

Generate a dictionary representation of the model, optionally specifying which fields to include or exclude.