Updated TS checks in the arkane module

alongd · alongd · commit 0c6d367a0599 · 2024-10-28T10:16:33.000+02:00
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,
                          )

Original file line number	Diff line number	Diff line change
`@@ -217,7 +217,7 @@ def compute_high_p_rate_coefficient(self,`
`217`	`217`	`else:`
`218`	`218`	`ts_species.e0 = arkane_ts_species.conformer.E0.value_si * 0.001 # Convert to kJ/mol.`
`219`	`219`	`check_ts(reaction=self.reaction,`
`220`		`- checks=['energy', 'freq'],`
	`220`	`+ checks=['energy', 'NMD'],`
`221`	`221`	`rxn_zone_atom_indices=ts_species.rxn_zone_atom_indices,`
`222`	`222`	`skip_nmd=self.skip_nmd,`
`223`	`223`	`)`