Geometry Optimization Result

The result of the geometry optimization calculation is output as follows:

• atoms: list of atoms that the target molecule consists of

• optimal_coordinates: list of optimal coordinate for each atom (a.u.)

• optimal_energy: energy value at optimal geometry

• coordinates_history: history of optimal coordinates for each atoms during optimization (a.u.)

• energy_hist: history of energy evaluated at each geometry during optimization

Output example

"geometry_optimization_result": {
  "atoms": ["H", "H"],
  "optimal_coordinates": [
    [0.0, 0.0, -0.36743087632232213],
    [0.0, 0.0, 0.36743087632232213]
  ],
  "optimal_energy": -1.1373060512118374,
  "coordinates_history": [
    [
      [0.0, 0.0, -0.35],
      [0.0, 0.0, 0.35]
    ],
    [
      [0.0, 0.0, -0.36902244433841574],
      [0.0, 0.0, 0.36902244433841574]
    ],
    [
      [0.0, 0.0, -0.36743087632232213],
      [0.0, 0.0, 0.36743087632232213]
    ]
  ],
  "energy_hist": [
    -1.136189454065922,
    -1.1372974966015597,
    -1.1373059523908964,
    -1.1373060512118374
  ]
}