Updated TS checks in the arkane module

ReactionMechanismGenerator · Oct 28, 2024 · 06254f9 · 06254f9
1 parent 35958ef
commit 06254f9
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/arc/statmech/arkane.py b/arc/statmech/arkane.py
@@ -217,7 +217,7 @@ def compute_high_p_rate_coefficient(self,
             else:
                 ts_species.e0 = arkane_ts_species.conformer.E0.value_si * 0.001  # Convert to kJ/mol.
                 check_ts(reaction=self.reaction,
-                         checks=['energy', 'freq'],
+                         checks=['energy', 'NMD'],
                          rxn_zone_atom_indices=ts_species.rxn_zone_atom_indices,
                          skip_nmd=self.skip_nmd,
                          )