fix

RagnarB83 · Aug 12, 2024 · 98c1f46 · 98c1f46
1 parent b6bbb46
commit 98c1f46
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/ash/interfaces/interface_ORCA.py b/ash/interfaces/interface_ORCA.py
@@ -3951,7 +3951,7 @@ def new_ORCA_natorbsfile_from_density(gbwfile, densityname="mdcip", result_file=
                 print("Skipping beta")
                 mol_data["HFTyp"] = "ROHF"
                 print("mol_data orblabels old", mol_data["OrbitalLabels"])
-                mol_data["OrbitalLabels"] = mol_data["OrbitalLabels"][0:len(mol_data["OrbitalLabels"])/2]
+                mol_data["MolecularOrbitals"]["OrbitalLabels"] = mol_data["MolecularOrbitals"]["OrbitalLabels"][0:len(mol_data["MolecularOrbitals"]["OrbitalLabels"])/2]
                 print("mol_data orblabels new", mol_data["OrbitalLabels"])
                 break