ResultProperties

pydantic model qcelemental.models.ResultProperties

QC Result Properties Schema.

Deprecated since version 0.12: Use qcelemental.models.AtomicResultProperties() instead.

Show JSON schema

{
   "title": "ResultProperties",
   "description": "QC Result Properties Schema.\n\n.. deprecated:: 0.12\n   Use :py:func:`qcelemental.models.AtomicResultProperties` instead.",
   "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:

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