Results

A result is a single quantum chemistry method evaluation, which might be an energy, an analytic gradient or Hessian, or a property evaluation. Collections of evaluations such as finite-difference gradients, complete basis set extrapolation, or geometry optimizations belong under the “Procedures” heading.

Indices

A result can be found based off a unique tuple of (program, molecule_id, options_set, method, basis)

  • program - A lowercase string representation of the quantum chemistry program used (gamess, nwchem, psi4)

  • molecule_id - The ObjectId of the molecule used in the computation.

  • keywords_set - The key to the options set stored in the database (default -> {"e_convergence": 1.e-7, "scf_type": "df", ...})

  • method - A lowercase string representation of the method used in the computation (b3lyp, mp2, ccsd(t)).

  • basis - A lowercase string representation of the basis used in the computation (6-31g, cc-pvdz, def2-svp)

Schema

All results are stored using the QCSchema so that the storage is quantum chemistry program agnostic. An example of the QCSchema input is shown below:

{
  "schema_name": "qc_json_input",
  "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": {},
}

This input would correspond to the following output:

{
  "schema_name": "qc_json_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
  }
}