compute.json

{
  "qc_specifications": {
    "pbe0/def2-TZVPPD/ddx-water": {
      "method": "pbe0",
      "basis": "def2-TZVPPD",
      "program": "psi4",
      "spec_name": "pbe0/def2-TZVPPD/ddx-water",
      "spec_description": "PBE0 functional with def2-TZVPPD basis set and DDX water (eps = 78.4) using UFF radii and 1.1x scaling factor",
      "store_wavefunction": "none",
      "implicit_solvent": {
        "ddx_model": "pcm",
        "ddx_radii_scaling": 1.1,
        "ddx_radii_set": "uff",
        "ddx_solvent_epsilon": 78.4,
        "ddx_solvent": "water"
      },
      "maxiter": 200,
      "scf_properties": [
        "dipole",
        "quadrupole",
        "lowdin_charges",
        "mulliken_charges",
        "mbis_charges",
        "mayer_indices",
        "wiberg_lowdin_indices",
        "dipole_polarizabilities"
      ],
      "keywords": {
        "dft_spherical_points": 590,
        "dft_radial_points": 99
      }
    }
  },
  "driver": "properties",
  "priority": "normal",
  "dataset_tags": [
    "openff"
  ],
  "compute_tag": "openff",
  "dataset_name": "OpenFF NAGL2 ESP Timing Benchmark v1.1",
  "dataset_tagline": "PBE0/def2-TZVPPD single point calculations of ~1000 diverse molecules.",
  "type": "DataSet",
  "description": "PBE0/def2-TZVPPD/ddX water single point calculations of ~1000 diverse molecules sub-sampled from the ESP50k, multi-BR ESP, and I fragment datasets, to benchmark computational cost.",
  "metadata": {
    "submitter": "amcisaac",
    "creation_date": "2024-09-26",
    "collection_type": "DataSet",
    "dataset_name": "OpenFF NAGL2 ESP Timing Benchmark v1.1",
    "short_description": "PBE0/def2-TZVPPD single point calculations of ~1000 diverse molecules.",
    "long_description_url": "https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1",
    "long_description": "PBE0/def2-TZVPPD/ddX water single point calculations of ~1000 diverse molecules sub-sampled from the ESP50k, multi-BR ESP, and I fragment datasets, to benchmark computational cost.",
    "elements": []
  },
  "provenance": {},
  "dataset": {},
  "filtered_molecules": {}
}