fix bug that produced an incorrect charge in optimization parsers whe…

…n the number of alpha and beta electrons are different
abelcarreras · Jul 4, 2023 · 7aa6a06 · 7aa6a06
1 parent 6a6d3fe
commit 7aa6a06
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/pyqchem/parsers/common/__init__.py b/pyqchem/parsers/common/__init__.py
@@ -56,7 +56,7 @@ def read_input_structure(output):
             if row[1] == s:
                 n_nucleus += i
 
-    charge = n_nucleus - (basic_data['n_alpha'] + basic_data['n_alpha'])
+    charge = n_nucleus - (basic_data['n_alpha'] + basic_data['n_beta'])
     multiplicity = abs(basic_data['n_alpha'] - basic_data['n_beta']) + 1
 
     return Structure(coordinates=coordinates,