{
  "basis": {
    "orbital_exponent_per_bohr": 1.0,
    "size": 2,
    "type": "normalized two-centre hydrogenic 1s Slater orbitals"
  },
  "grid": {
    "density_extent_bohr": 5.0,
    "density_points": 401,
    "density_separation_bohr": 2.0,
    "r_max_bohr": 15.0,
    "r_min_bohr": 0.5,
    "r_points": 291
  },
  "lcao_minimum": {
    "R_bohr": 2.4928304252534232,
    "iterations": 71,
    "optimizer": "golden-section search on 1 <= R <= 5",
    "total_energy_Eh": -0.5648309923708077,
    "well_depth_Eh": 0.0648309923708077
  },
  "license": "MIT",
  "model": "H2+ minimal LCAO with fixed hydrogenic 1s orbitals",
  "numpy": "2.3.5",
  "outputs": [
    "molecular-orbital-h2plus-curves.csv",
    "molecular-orbital-h2plus-axis-density.csv",
    "molecular-orbital-h2plus-matrices.json",
    "molecular-orbital-h2plus-metadata.json"
  ],
  "platform": "Windows-11-10.0.26200-SP0",
  "python": "3.12.13",
  "random_seed": null,
  "reference_values": {
    "accurate_ground_minimum": {
      "R_bohr": 1.99719332,
      "source_doi": "10.1002/slct.202102509",
      "total_energy_Eh": -0.6026346191
    }
  },
  "units": {
    "axis_density": "inverse bohr cubed",
    "distance": "bohr",
    "energy": "hartree"
  },
  "validation": {
    "accurate_reference_well_depth_Eh": 0.10263461910000005,
    "analytic_and_generalized_energies_agree": true,
    "analytic_energy_max_error_Eh": 1.1102230246251565e-15,
    "benchmark_gerade_energy": true,
    "benchmark_overlap": true,
    "benchmark_ungerade_energy": true,
    "dissociation_error_at_grid_end_Eh": 3.038714405878551e-06,
    "dissociation_limit_at_grid_end": true,
    "equilibrium_distance_relative_error": 0.24816681504493676,
    "generalized_eigenpair_residuals": true,
    "generalized_residual_max": 1.4217791915866692e-15,
    "gerade_below_ungerade": true,
    "gerade_midpoint_density_positive": true,
    "lcao_well_depth_Eh": 0.0648309923708077,
    "matrix_symmetry": true,
    "matrix_symmetry_max_error": 0.0,
    "maximum_overlap_condition": 49.4289120316366,
    "metric_normalization": true,
    "metric_normalization_max_error": 1.2212453270876722e-15,
    "minimum_energy_reference": true,
    "minimum_energy_reference_error_Eh": 0.0,
    "minimum_location_reference": true,
    "minimum_location_reference_error_bohr": 1.7763568394002505e-15,
    "overlap_positive_definite": true,
    "parity_coefficient_max_error": 2.1442403408400423e-11,
    "symmetry_adapted_coefficients": true,
    "ungerade_midpoint_node": true,
    "variational_minimum_above_accurate_reference": true,
    "well_depth_fraction_recovered": 0.6316678810649736
  }
}