{
  "annotation_id": "8086f83b-5aaa-4b53-bd60-cf05c8b236cd",
  "date_created": "2026-03-02T18:00:42.736000Z",
  "date_modified": "2026-03-02T18:00:42.736000Z",
  "file_hash": "61c0b9c06e873e53c2680d2e6cb4bd194898e17030c075f4143f6f07932daf63",
  "private": false,
  "record": {
    "abstract": "In this work we present an attractive least-squares fitting procedure to\nobtain a quartic force field by using energy, gradient and Hessian data arising\nfrom electronic wave function calculations on a suitably chosen grid of points.\nWe use the experimental design to select the grid points : a simplex-sum of Box\nand Behnken grid is used for its efficiency and accuracy. We illustrate the\nnumerical implementation of the method by using energy and gradient data and we\ntest for H2O and H2CO the B3LYP/cc-pVTZ quartic force field performed from 11\nand 44 simplex-sum configurations. Results compared to classical 44 and 168\nenergy calculations, show excellent agreement.",
    "arxiv_id": "physics/0303058",
    "authors": [
      "Philippe Carbonniere",
      "Didier Begue",
      "Alain Dargelos",
      "Claude Pouchan"
    ],
    "categories": [
      "physics.chem-ph"
    ],
    "title": "Least-squares fitting approach using energy, gradient and Hessian data   to obtain an accurate quartic force field : Application to H2O and H2CO",
    "url": "https://arxiv.org/abs/physics/0303058"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "c20c61ed-4c73-4f70-a585-3c7f77e7112b",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}