diff --git a/tests/test_chemistry.py b/tests/test_chemistry.py index d24c6bfa..6f06ca77 100644 --- a/tests/test_chemistry.py +++ b/tests/test_chemistry.py @@ -704,7 +704,7 @@ def test_hcb_rdms(geometry, optimize): @pytest.mark.skipif(condition=not HAS_PYSCF, reason="you don't have pyscf") -@pytest.mark.parametrize("geometry", ["H 0.0 0.0 0.0\nH 0.0 0.0 4.5", "Li 0.0 0.0 0.0\nH 0.0 0.0 3.0", "Be 0.0 0.0 0.0\nH 0.0 0.0 3.0\nH 0.0 0.0 -3.0"]) +@pytest.mark.parametrize("geometry", ["Li 0.0 0.0 0.0\nH 0.0 0.0 3.0", "Be 0.0 0.0 0.0\nH 0.0 0.0 3.0\nH 0.0 0.0 -3.0"]) def test_orbital_optimization_hcb(geometry): mol = tq.Molecule(geometry=geometry, basis_set="sto-3g")