schema_prototype

# CP corrected Helium dimer energy in the STO-3G basis.
>>> json_data = {}

>>> json_data["molecule"] = "He 0 0 0\n--\nHe 0 0 1"  # JSON format
>>> json_data["driver"] = "energy"                    # Can be anything (5 specified)
>>> json_data["method"] = "SCF"                       # SCF/cc-pvdz, SCF/key=mybasis
>>> json_data["options"] = {"BASIS": "STO-3G"}        # Generic options

# optional specs
>>> json_data["horton_options"] = {"BASIS": "STO-3G"} # Pass through options 

# Results
# return_value, variables, link_to_spec

# Other results
# success, error, provenance, raw_output

>>> run_json(json_data)
{
    "raw_output": "Output storing was not requested.",
    "options": {
        "BASIS": "STO-3G"
    },
    "driver": "energy",
    "molecule": "He 0 0 0\n--\nHe 0 0 1",
    "method": "SCF",
    "variables": {
        "SCF N ITERS": 2.0,
        "SCF DIPOLE Y": 0.0,
        "CURRENT DIPOLE Y": 0.0,
        "CP-CORRECTED 2-BODY INTERACTION ENERGY": 0.1839360538612116,
        "HF TOTAL ENERGY": -5.433191881443323,
        "SCF TOTAL ENERGY": -5.433191881443323,
        "TWO-ELECTRON ENERGY": 4.124089347186247,
        "SCF ITERATION ENERGY": -5.433191881443323,
        "CURRENT DIPOLE X": 0.0,
        "CURRENT DIPOLE Z": 0.0,
        "CURRENT REFERENCE ENERGY": -5.433191881443323,
        "CURRENT ENERGY": 0.1839360538612116,
        "COUNTERPOISE CORRECTED TOTAL ENERGY": -5.433191881443323,
        "SCF DIPOLE Z": 0.0,
        "COUNTERPOISE CORRECTED INTERACTION ENERGY": 0.1839360538612116,
        "NUCLEAR REPULSION ENERGY": 2.11670883436,
        "SCF DIPOLE X": 0.0,
        "ONE-ELECTRON ENERGY": -11.67399006298957
    },
    "return_value": 0.1839360538612116,
    "error": "",
    "success": true,
    "provenance": {
        "creator": "Psi4",
        "routine": "psi4.run_json",
        "version": "1.1a1"
    },
    "kwargs": {
        "bsse_type": "cp"
    }
}
"""