beep/examples/nm_sampling.json at main · QCMM/beep · GitHub

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{
    "workflow": "nm_sampling",
    "server": {
        "address": "localhost:7777",
        "username": null,
        "password": null,
        "verify": false
    },

    "opt_dataset": "my-benchmark-dataset",
    "benchmark_structures": ["h2s_3", "h2s_2_h2o_1", "h2s_1_h2o_2", "h2o_3"],
    "fragments": {
        "h2s_3":       [[0,1,2], [3,4,5], [6,7,8]],
        "h2s_2_h2o_1": [[0,1,2], [3,4,5], [6,7,8]],
        "h2s_1_h2o_2": [[0,1,2], [3,4,5], [6,7,8]],
        "h2o_3":       [[0,1,2], [3,4,5], [6,7,8]]
    },

    "geometry_opt_lot": "mpwb1k-d3bj_def2-tzvpd",

    "hessian_lot": "hf_def2-svp",
    "hessian_program": "psi4",
    "hessian_keywords": null,
    "tag_hessian": "hess",

    "reference_grad_lot": "ccsd(t)_aug-cc-pvtz",
    "reference_grad_program": "psi4",
    "reference_grad_keywords": {"scf_type": "df", "cc_type": "df", "freeze_core": "true"},
    "tag_reference_grad": "ref-grad",

    "dft_program": "psi4",
    "qc_keywords": null,
    "tag_dft_grad": "dft-grad",

    "bands": {
        "intermolecular": {"cap": 3, "amplitude_A": 0.08},
        "bending":        {"cap": 2, "amplitude_A": 0.05},
        "stretching":     {"cap": 1, "amplitude_A": 0.03}
    },
    "inter_threshold": 0.5,
    "bend_max_cm": 1500.0,
    "freq_max_imag_cm": 50.0,
    "extra_amplitudes_lowest_count": 1,
    "extra_amplitude_factor": 2.0,

    "pre_run": false,
    "allow_imaginary_modes": false
}