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 (driver, program, molecule_id, keywords_set, method, basis)
driver
- The type of calculation being evaluated (i.e.energy
,gradient
,hessian
,properties
)program
- A lowercase string representation of the quantum chemistry program used (gamess
,nwchem
,psi4
, etc.)molecule_id
- The ObjectId of the molecule used in the computation.keywords_set
- The key to the options set stored in the database (e.g.default
->{"e_convergence": 1.e-7, "scf_type": "df", ...}
)method
- A lowercase string representation of the method used in the computation (e.g.b3lyp
,mp2
,ccsd(t)
).basis
- A lowercase string representation of the basis used in the computation (e.g.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
}
}