remove unnecessary conversion

popelier-group · Oct 16, 2024 · ecbf761 · ecbf761
1 parent 4ef75d0
commit ecbf761
Showing 1 changed file with 1 addition and 2 deletions.
diff --git a/ichor_core/ichor/core/multipoles/hexadecapole.py b/ichor_core/ichor/core/multipoles/hexadecapole.py
@@ -817,9 +817,8 @@ def get_gaussian_and_aimall_molecular_hexadecapole(
         hexadecapole moment and the second is the AIMAll recovered hexadecapole moment.
     """
 
-    # in angstroms, convert to bohr
+    # in angstroms, convert to Bohr in recover_molecular_hexadecapole
     atoms = gaussian_output.atoms
-    atoms = atoms.to_bohr()
 
     if atom_names:
         # ensure that the passed in atom names are a subset of the all of the atom names