{
    "name": "nirmatrelvir_api_spc",
    "version": "v1",
    "kind": "SinglePointCalculation",
    "parameters": {
        "molecule": {
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            "filetype": "xyz"
        },
        "system": {
            "params": {
                "basisname": "def2-tzvp",
                "jkfit_basisname": "def2-universal-jkfit",
                "methodname": "wb97m-v",
                "xc_grid_scheme": "SG2"
            }
        },
        "hf": {
            "params": {
                "charge": 0, 
                "multiplicity": 1, 
                "g_convergence": 0.000001
            },
            "outputs": {
                "gradient": false,
                "polarizability": false,
                "dipole_derivative": false
            }
        }
    },
    "resources": {"gpu_type": "a100"}
}