Examples

Several examples of completed schema. As the input is duplicated in the output the corresponding input of these schema are the input fields alone. Effectively, this is all keys above the “provenance” field. For clarify all array-based values have been truncated to four decimal places.

Water MP2 Energy

{
  "schema_name": "qc_schema_output",
  "schema_version": 1,
  "molecule": {
    "geometry": [
      0.0,  0.0,    -0.1294,
      0.0, -1.4941,  1.0274,
      0.0,  1.4941,  1.0274
    ],
    "symbols": ["O", "H", "H"]
  },
  "driver": "energy",
  "model": {
    "method": "MP2",
    "basis": "cc-pVDZ"
  },
  "keywords": {},
  "provenance": {
    "creator": "QM Program",
    "version": "1.1",
    "routine": "module.json.run_json"
  },
  "return_result": -76.22836742810021,
  "success": true,
  "properties": {
    "calcinfo_nbasis": 24,
    "calcinfo_nmo": 24,
    "calcinfo_nalpha": 5,
    "calcinfo_nbeta": 5,
    "calcinfo_natom": 3,
    "return_energy": -76.22836742810021,
    "scf_one_electron_energy": -122.44534536383037,
    "scf_two_electron_energy": 37.62246494040059,
    "nuclear_repulsion_energy": 8.80146205625184,
    "scf_dipole_moment": [0.0, 0.0, 2.0954],
    "scf_iterations": 10,
    "scf_total_energy": -76.02141836717794,
    "mp2_same_spin_correlation_energy": -0.051980792916251864,
    "mp2_opposite_spin_correlation_energy": -0.15496826800602342,
    "mp2_singles_energy": 0.0,
    "mp2_doubles_energy": -0.20694906092226972,
    "mp2_total_correlation_energy": -0.20694906092226972,
    "mp2_total_energy": -76.22836742810021
  }
}

Water HF Gradient

{
  "schema_name": "qc_schema_output",
  "schema_version": 1,
  "molecule": {
    "geometry": [
      0.0,  0.0,    -0.1294,
      0.0, -1.4941,  1.0274,
      0.0,  1.4941,  1.0274
    ],
    "symbols": ["O", "H", "H"]
  },
  "driver": "gradient",
  "model": {
    "method": "HF",
    "basis": "cc-pVDZ"
  },
  "keywords": {},
  "provenance": {
    "creator": "QM Program",
    "version": "1.1",
    "routine": "module.json.run_json"
  },
  "return_result": [
    0.0,  0.0,    -0.0595,
    0.0, -0.0430,  0.0297,
    0.0,  0.0430,  0.0297
  ],
  "success": true,
  "properties": {
    "calcinfo_nbasis": 24,
    "calcinfo_nmo": 24,
    "calcinfo_nalpha": 5,
    "calcinfo_nbeta": 5,
    "calcinfo_natom": 3,
    "return_energy": -76.02141836717794,
    "scf_one_electron_energy": -122.44534536383044,
    "scf_two_electron_energy": 37.622464940400654,
    "nuclear_repulsion_energy": 8.80146205625184,
    "scf_dipole_moment": [0.0, 0.0, 2.0954],
    "scf_iterations": 10,
    "scf_total_energy": -76.02141836717794
  }
}