Prevented SCRF options in Gaussian from being considered as specifica…

…tion
cyllab · Mar 1, 2022 · 42a1a85 · 42a1a85
1 parent 3226008
commit 42a1a85
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/ccinput/packages/gaussian.py b/ccinput/packages/gaussian.py
@@ -348,7 +348,8 @@ def create_input_file(self):
                 self.command_line = cmd_formatted + self.command_line
             else:
                 self.command_line = self.command_line + cmd_formatted
-                self.confirmed_specifications += cmd_formatted
+                if cmd.lower() != 'scrf':
+                    self.confirmed_specifications += cmd_formatted
 
         self.confirmed_specifications = self.confirmed_specifications.strip()