psi4 dft dictionary for B3LYP

manual_b3lyp_dict.in

molecule h2o {
0 1
O
H 1 1.0
H 1 1.0 2 104.5
}

set {
basis cc-pVDZ
}

e_ref = energy('b3lyp')

my_b3lyp = {
    "name": "manual B3LYP",
    "x_functionals": {
        "GGA_X_B88": {"alpha": 0.72},
        "LDA_X": {"alpha": 0.08 }
    },
    "x_hf": {
        "alpha": 0.20
    },
    "c_functionals": {
        "GGA_C_LYP": {"alpha": 0.81 },
        "LDA_C_VWN_RPA": {"alpha": 0.19 }
    },
    "description": '  manual B3LYP example \n',
}

e = energy('scf',dft_functional=my_b3lyp)
compare_values(e_ref,e,8,'B3LYP comparison')