gaussian.py avoids opt=(calcfc) for some opt job method types

ReactionMechanismGenerator · Jan 13, 2024 · 3419db3 · 3419db3
1 parent cc4e68d
commit 3419db3
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/arc/job/adapters/gaussian.py b/arc/job/adapters/gaussian.py
@@ -292,7 +292,8 @@ def write_input_file(self) -> None:
                     keywords.extend(['tight', 'maxstep=5'])
                 else:
                     keywords.extend(['tight', 'maxstep=5'])
-            input_dict['job_type_1'] = f"opt=({', '.join(key for key in keywords)})"
+            input_dict['job_type_1'] = "opt" if self.level.method_type not in ['dft', 'composite', 'wavefunction']\
+                else f"opt=({', '.join(key for key in keywords)})"
 
         elif self.job_type == 'freq':
             input_dict['job_type_2'] = f'freq IOp(7/33=1) scf=(tight, direct) integral=(grid=ultrafine, {integral_algorithm})'