diff --git a/arc/statmech/arkane.py b/arc/statmech/arkane.py index 581676e25e..15b9eeed11 100644 --- a/arc/statmech/arkane.py +++ b/arc/statmech/arkane.py @@ -50,7 +50,7 @@ % for spc in species_list: % if spc['smiles']: species('${spc['label']}', '${spc['path']}'${spc['pdep_data'] if 'pdep_data' in spc else ''}, - structure=SMILES('${spc['smiles']}')) + structure=SMILES('${spc['smiles']}'), spinMultiplicity=${spc['multiplicity']}) % else: species('${spc['label']}', '${spc['path']}'${spc['pdep_data'] if 'pdep_data' in spc else ''}) % endif @@ -325,7 +325,9 @@ def render_arkane_input_template(self, if e0_only or spc.compute_thermo: species_list.append({'label': spc.label, 'path': spc.yml_path or os.path.join(statmech_dir, 'species', f'{spc.label}.py'), - 'smiles': spc.mol.copy(deep=True).to_smiles() if not spc.is_ts else ''}) + 'smiles': spc.mol.copy(deep=True).to_smiles() if not spc.is_ts else '', + 'multiplicity': spc.multiplicity, + }) ts_list = [{'label': rxn.ts_species.label, 'path': rxn.ts_species.yml_path or os.path.join(statmech_dir, 'TSs', f'{rxn.ts_species.label}.py')} for rxn in self.reactions] if self.reactions else list()