{
"fields": [
{
"name": "coordinates",
"label": "Cartesian coordinates",
"kind": "textarea",
"default": "O 0.000000 0.000000 0.000000\nH 0.758602 0.000000 0.504284\nH -0.758602 0.000000 0.504284",
"required": true,
"help": "One element and x/y/z coordinates per line, without an XYZ header.",
"options": [],
"rows": 8,
"minimum": null,
"maximum": null,
"step": null,
"maxlength": null,
"accept": "",
"task": ""
},
{
"name": "method",
"label": "Method",
"kind": "select",
"default": "B3LYP",
"required": false,
"help": "",
"options": [
{
"value": "B3LYP",
"label": "B3LYP"
},
{
"value": "PBE0",
"label": "PBE0"
},
{
"value": "HF",
"label": "Hartree-Fock"
}
],
"rows": null,
"minimum": null,
"maximum": null,
"step": null,
"maxlength": null,
"accept": "",
"task": ""
},
{
"name": "basis",
"label": "Basis set",
"kind": "select",
"default": "def2-SVP",
"required": false,
"help": "",
"options": [
{
"value": "def2-SVP",
"label": "def2-SVP"
},
{
"value": "def2-TZVP",
"label": "def2-TZVP"
},
{
"value": "6-31G*",
"label": "6-31G*"
}
],
"rows": null,
"minimum": null,
"maximum": null,
"step": null,
"maxlength": null,
"accept": "",
"task": ""
},
{
"name": "job_type",
"label": "Job type",
"kind": "select",
"default": "SP",
"required": false,
"help": "",
"options": [
{
"value": "SP",
"label": "Single point"
},
{
"value": "OPT",
"label": "Geometry optimization"
},
{
"value": "FREQ",
"label": "Frequency"
}
],
"rows": null,
"minimum": null,
"maximum": null,
"step": null,
"maxlength": null,
"accept": "",
"task": ""
},
{
"name": "charge",
"label": "Charge",
"kind": "number",
"default": 0,
"required": false,
"help": "",
"options": [],
"rows": null,
"minimum": -20,
"maximum": 20,
"step": null,
"maxlength": null,
"accept": "",
"task": ""
},
{
"name": "multiplicity",
"label": "Multiplicity",
"kind": "number",
"default": 1,
"required": false,
"help": "",
"options": [],
"rows": null,
"minimum": 1,
"maximum": 20,
"step": null,
"maxlength": null,
"accept": "",
"task": ""
},
{
"name": "nprocs",
"label": "CPU processes",
"kind": "number",
"default": 1,
"required": false,
"help": "",
"options": [],
"rows": null,
"minimum": 1,
"maximum": 32,
"step": null,
"maxlength": null,
"accept": "",
"task": ""
}
],
"tasks": []
}