h2.yaml

"$schema": https://raw.githubusercontent.com/Microsoft/Quantum/master/Chemistry/Schema/broombridge-0.1.schema.json

bibliography:
- {url: 'https://www.nwchem-sw.org'}
format: {version: '0.1'}
generator: {source: nwchem, version: '6.8'}
integral_sets:
- basis_set: {name: sto-3g, type: gaussian}
  coulomb_repulsion: {units: hartree, value: 0.713776188}
  energy_offset: {units: hartree, value: 0.0}
  fci_energy: {lower: 0.0, units: hartree, upper: 0.0, value: 0.0}
  geometry:
    atoms:
    - coords: [0.0, 0.0, 0.0]
      name: H
    - coords: [0.0, 0.0, 1.624]
      name: H
    coordinate_system: cartesian
    symmetry: c1
    units: angstrom
  hamiltonian:
    one_electron_integrals:
      format: sparse
      units: hartree
      values:
      - [1, 1, -1.252477495]
      - [2, 2, -0.475934275]
    two_electron_integrals:
      format: sparse
      index_convention: mulliken
      units: hartree
      values:
      - [1,1,1,1,0.674493166]
      - [1,2,2,1,0.181287518]
      - [1,1,2,2,0.663472101]
      - [2,2,2,2,0.697398010]
  
  metadata: {molecule_name: unknown}
  n_electrons: 2
  n_orbitals: 2
  scf_energy: {units: hartree, value: -7.86099161}
  scf_energy_offset: {units: hartree, value: 0.0}