{
  "$schema": "https://json-schema.org/draft/2020-12/schema",
  "title": "Frozen PySCF ADC(2) result with triplets enabled",
  "description": "Shape of the full output from run_adc2_pyscf.py at freeze 59824fd. This does not certify convergence or the scientific verdict. No 2b output is fabricated.",
  "type": "object",
  "additionalProperties": false,
  "required": [
    "id",
    "basis",
    "aux",
    "nao",
    "nelec",
    "frozen_core",
    "e_hf",
    "pyscf",
    "numpy",
    "python",
    "machine",
    "threads",
    "t_scf_s",
    "singlets_eV",
    "singlets_f",
    "t_radc_s",
    "uadc_eV",
    "uadc_f",
    "uadc_s2",
    "t_uadc_s",
    "triplets_eV",
    "S1_eV",
    "T1_eV",
    "dEST_meV"
  ],
  "properties": {
    "id": {
      "type": "string"
    },
    "basis": {
      "type": "string"
    },
    "aux": {
      "type": "string"
    },
    "nao": {
      "type": "integer"
    },
    "nelec": {
      "type": "integer"
    },
    "frozen_core": {
      "type": "integer"
    },
    "e_hf": {
      "type": "number"
    },
    "pyscf": {
      "type": "string"
    },
    "numpy": {
      "type": "string"
    },
    "python": {
      "type": "string"
    },
    "machine": {
      "type": "string"
    },
    "threads": {
      "type": "integer"
    },
    "t_scf_s": {
      "type": "number",
      "description": "Elapsed stage time in seconds."
    },
    "singlets_eV": {
      "type": "array",
      "items": {
        "type": "number"
      },
      "description": "Excitation energy or energies in eV."
    },
    "singlets_f": {
      "type": "array",
      "items": {
        "type": "number"
      }
    },
    "t_radc_s": {
      "type": "number",
      "description": "Elapsed stage time in seconds."
    },
    "uadc_eV": {
      "type": "array",
      "items": {
        "type": "number"
      },
      "description": "Excitation energy or energies in eV."
    },
    "uadc_f": {
      "type": "array",
      "items": {
        "type": "number"
      }
    },
    "uadc_s2": {
      "type": [
        "array",
        "null"
      ],
      "items": {
        "type": "number"
      },
      "description": "Spin-square values; null means the script used the documented RADC-matching fallback."
    },
    "t_uadc_s": {
      "type": "number",
      "description": "Elapsed stage time in seconds."
    },
    "triplets_eV": {
      "type": "array",
      "items": {
        "type": "number"
      },
      "description": "Excitation energy or energies in eV."
    },
    "S1_eV": {
      "type": "number",
      "description": "Excitation energy or energies in eV."
    },
    "T1_eV": {
      "type": [
        "number",
        "null"
      ],
      "description": "Excitation energy or energies in eV."
    },
    "dEST_meV": {
      "type": [
        "number",
        "null"
      ],
      "description": "1000 * (S1_eV - T1_eV); null if no triplet is selected. Null is not a result."
    }
  }
}