diff --git a/examples/optimization.py b/examples/optimization.py index c5f0d18..7141bff 100644 --- a/examples/optimization.py +++ b/examples/optimization.py @@ -5,9 +5,9 @@ water = Molecule( symbols=["O", "H", "H"], geometry=[ - [0.0000, 0.00000, 0.0000], - [0.2774, 0.89290, 0.2544], - [0.6067, -0.23830, -0.7169], + [-0.11904094, -0.36695321, -0.21996706], + [1.24615604, -0.14134141, 0.99915579], + [-0.24300973, 1.16287522, -1.24168873], ], ) @@ -16,7 +16,7 @@ prog_inp = DualProgramInput( molecule=water, calctype="optimization", - keywords={"maxiter": 3}, + keywords={"maxiter": 25}, subprogram="psi4", subprogram_args={"model": {"method": "b3lyp", "basis": "6-31g"}}, )