{
  "annotation_id": "5af7561b-4669-42f4-8e7d-d9c1713ae49a",
  "date_created": "2026-03-02T18:00:35.183000Z",
  "date_modified": "2026-03-02T18:00:35.183000Z",
  "file_hash": "6d14213abdd33b0aaaf092a734f4f285691e085fa25ae67f320775c18af482d9",
  "private": false,
  "record": {
    "abstract": "We describe the implementation of analytical Hartree-Fock gradients for\nperiodic systems in the code CRYSTAL, emphasizing the technical aspects of this\ntask. The code is now capable of calculating analytical derivatives with\nrespect to nuclear coordinates for systems periodic in 0, 1, 2 and 3 dimensions\n(i.e. molecules, polymers, slabs and solids). Both closed-shell restricted and\nunrestricted Hartree-Fock gradients have been implemented. A comparison with\nnumerical derivatives shows that the forces are highly accurate.",
    "arxiv_id": "physics/0102049",
    "authors": [
      "K. Doll"
    ],
    "categories": [
      "physics.comp-ph"
    ],
    "doi": "10.1016/S0010-4655(01)00172-2",
    "title": "Implementation of analytical Hartree-Fock gradients for periodic systems",
    "url": "https://arxiv.org/abs/physics/0102049"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "5ebe26cc-dc80-4e7b-8b5f-45cb426c8002",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}