diff --git a/scripts/AEC_procedure.ipynb b/scripts/AEC_procedure.ipynb index 5a1d295e3e..c125a55e46 100644 --- a/scripts/AEC_procedure.ipynb +++ b/scripts/AEC_procedure.ipynb @@ -44,6 +44,7 @@ " 'software':'molpro',\n", " }\n", "arc_project_name = 'aec_bac'\n", + "directory = \".\"\n", "#######################################\n", "model_chemistry = '/'.join([LOT.get(key, '') for key in ['method', 'basis']])" ] @@ -306,8 +307,7 @@ "metadata": {}, "outputs": [], "source": [ - "output_file = 'AEC_' + '_'.join([LOT.get(key, '') for key in ['method', 'basis']])\n", - "ae.execute(output_file=f'{output_file}.out')" + "ae.execute(output_directory=f'{directory}')" ] }, {