input.json

{
  "user": {
    "user": "r2532"
  },
  "path": {
    "path_to_inputs_json": "/ddn/home6/r2532/chem/test_Dyes/Dyes/src",
    "path_to_results_json": "/ddn/home6/r2532/chem/test_Dyes/Dyes/",
    "path_to_src": "/ddn/home6/r2532/chem/test_Dyes/Dyes/src",
    "path_to_results": "/ddn/home6/r2532/chem/test_Dyes/Dyes/results",
    "path_to_final": "/ddn/home6/r2532/chem/test_Dyes/Dyes/"
  },
  "generateMolecules": {
    "enable": "False",
    "banned": ["TPA2", "1ea", "8b", "5b", "3ed", "5ed"],
    "three_types": ["eDonors", "backbones", "eAcceptors"],
    "resubmit_delay_min": 0.001,
    "resubmit_max_attempts": 3,
    "method_opt": "STO-3G",
    "basis_set_opt": "6-31G",
    "mem_com_opt": "2600",
    "mem_pbs_opt": "10",
    "cluster": "seq",
    "max_queue": 200,
    "results_json": "results_json='results.json'"
  },
  "qmgr": {
    "options": {
      "opt": true,
      "exc": true,
      "cluster": "map",
      "max_queue": 200,
      "minDelay": 0.01,
      "maxAttempts": 3,
      "pathResults": "results",
      "datasetNamesPath": "dataset_names/ds3.txt"
    },
    "opt": {
      "method_opt": "STO-3G",
      "basis_set_opt": "6-31G",
      "mem_com_opt": "1600",
      "mem_pbs_opt": "10",
      "solvent": "",
      "GuassianKeyWord": "",
      "submit": true
    },
    "exc": [
      {
        "method_opt": "CAM-B3LYP",
        "basis_set_opt": "6-311G(d,p)",
        "mem_com_opt": "1600",
        "mem_pbs_opt": "10",
        "solvent": "",
        "nstates": 10,
        "GuassianKeyWord": "",
        "submit": true
      },
      {
        "method_opt": "PBE1PBE",
        "basis_set_opt": "6-311G(d,p)",
        "mem_com_opt": "1600",
        "mem_pbs_opt": "10",
        "solvent": "",
        "nstates": 10,
        "GuassianKeyWord": "",
        "submit": true
      },
      {
        "method_opt": "bhandhlyp",
        "basis_set_opt": "6-311G(d,p)",
        "mem_com_opt": "1600",
        "mem_pbs_opt": "10",
        "solvent": "",
        "nstates": 10,
        "GuassianKeyWord": "",
        "submit": true
      }
    ]
  },
  "error": {
    "enable": "false"
  }
}