Fixed the 'default' solvation radii for PCM/CPCM in Gaussian

cyllab · Sep 26, 2022 · 0e3124b · 0e3124b
1 parent 984e085
commit 0e3124b
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/ccinput/packages/gaussian.py b/ccinput/packages/gaussian.py
@@ -321,8 +321,8 @@ def handle_solvation(self):
 
             DEFAULT_RADII_SETS = {
                 "smd": ["", "default"],
-                "pcm": ["", "uff"],
-                "cpcm": ["", "uff"],
+                "pcm": ["", "uff", "default"],
+                "cpcm": ["", "uff", "default"],
             }
 
             self.add_options("SCRF", [model.upper(), f"Solvent={solvent_keyword}"])