Fix gaussian basis set

nomad-coe · May 27, 2024 · ba6c7cb · ba6c7cb
1 parent 76bad16
commit ba6c7cb
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/electronicparsers/gaussian/parser.py b/electronicparsers/gaussian/parser.py
@@ -1401,6 +1401,7 @@ def resolve_xc_functional(parameter):
             self.logger.error(
                 'Found multiple or no basis set', data=dict(n_parsed=len(basis_sets))
             )
+        bs = None
         for basis_set in basis_sets:
             bs = BasisSet(
                 type='gaussians',
@@ -1414,7 +1415,7 @@ def resolve_xc_functional(parameter):
             BasisSetContainer(
                 type='atom-centered orbitals',
                 scope=['wavefunction'],
-                basis_set=[bs],
+                basis_set=[bs] if bs is not None else [],
             )
         ]