{
    "cube_size": 50,
    "charge_method": "bcc",
    "solutes": [
        {
            "name": "Febpy3",
            "xyzfile": "Febpy3.xyz",
            "total_charge": 1,
            "spinmultiplicity": 1,
            "metal_charge": 2,
            "number": 1,
            "centered": true
        },
        {
            "name": "TFSI",
            "xyzfile": "TFSI.pdb",
            "charge": -1,
            "spinmultiplicity": 1,
            "frcmod": "TFSI.frcmod",
            "mol2": "TFSI.mol2",
            "number": 2
        }
    ],
    "solvents":[
        {
            "name": "EC", 
            "residue_name": "EC",
            "weight_ratio": 0.4,
            "xyzfile": "EC.xyz",
            "density": 1.32,
            "molecular_weight": 88.06
        },
        {
            "name": "PC",
            "residue_name": "PC",
            "weight_ratio": 0.1,
            "xyzfile": "PC.xyz",
            "density": 1.2,
            "molecular_weight": 102.09
        },
        {
            "name": "EMC",
            "residue_name": "EMC",
            "weight_ratio": 0.5,
            "xyzfile": "EMC.xyz",
            "density": 1.006,
            "molecular_weight": 104.15
        }
    ],
    "qmexe": "orca",
    "qmdir": "/pscratch/sd/f/fren5/orca_6_1_0/orca",
    "maxcore": 4096,
    "nprocs": 32,
    "basisset": "def2-tzvp",
    "method": "b3lyp"
}