diff --git a/arc/job/adapters/ts/heuristics.py b/arc/job/adapters/ts/heuristics.py index dd4b7f8b2f..c559bc68fc 100644 --- a/arc/job/adapters/ts/heuristics.py +++ b/arc/job/adapters/ts/heuristics.py @@ -1075,7 +1075,7 @@ def h_abstraction(arc_reaction: 'ARCReaction', try: h_abs_atoms_dict = get_h_abs_atoms(df_dmat) - crest_path = crest_ts_conformer_search(xyz_guess_crest, a, h, b, path=path) + crest_path = crest_ts_conformer_search(xyz_guess_crest, h_abs_atoms_dict["A"], h_abs_atoms_dict["H"], h_abs_atoms_dict["B"], path=path) crest_paths.append(crest_path) except (ValueError, KeyError) as e: logger.error(f"Could not determine the H abstraction atoms, got:\n{e}")