diff --git a/adcc/backends/psi4.py b/adcc/backends/psi4.py index e3afa58a..1e74b828 100644 --- a/adcc/backends/psi4.py +++ b/adcc/backends/psi4.py @@ -256,6 +256,7 @@ def run_hf(xyz, basis, charge=0, multiplicity=1, conv_tol=1e-11, "ccpvdz": "cc-pvdz", } + psi4.core.clean_options() mol = psi4.geometry(f""" {charge} {multiplicity} {xyz}