AtomicResultProperties

pydantic model qcelemental.models.AtomicResultProperties

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:

• nao: number of atomic orbitals = calcinfo_nbasis

• nmo: number of molecular orbitals = calcinfo_nmo

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)

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