{
  "example": "Water-dimer NCI analysis",
  "geometry": "Fixed illustrative O-H...O water-dimer geometry",
  "wavefunction": "RHF/def2-SVP single-point calculation",
  "scf_converged": true,
  "scf_energy_hartree": -151.89476530638973,
  "density_model": "Wavefunction density from a PySCF-generated WFN file",
  "grid_increment_angstrom": [
    0.12,
    0.12,
    0.12
  ],
  "rdg_isovalue": 0.5,
  "density_cutoff_au": 0.1,
  "software": {
    "PySCF": "2.14.0",
    "NCIplot": "local 4.2.1 alpha build",
    "Python": "3.12.4"
  },
  "note": "The NCI surface identifies a low-RDG region; it is not an interaction energy.",
  "density_cube_shape": [
    27,
    16,
    12
  ]
}