File: test_orca.py

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def test_orca():
    from ase.optimize import BFGS
    from ase.atoms import Atoms
    from ase.calculators.orca import ORCA

    atoms = Atoms('OHH',
                  positions=[(0, 0, 0), (1, 0, 0), (0, 1, 0)])

    atoms.calc = ORCA(label='water',
                      orcasimpleinput='BLYP def2-SVP')

    with BFGS(atoms) as opt:
        opt.run(fmax=0.05)

    final_energy = atoms.get_potential_energy()
    print(final_energy)

    assert abs(final_energy + 2077.24420) < 1.0