Fix lz_adaptation example; needs to run in D2h symmetry to work

MatthewRHermes · Sep 15, 2023 · 96b2bf9 · 96b2bf9
1 parent 0c6a0aa
commit 96b2bf9
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/examples/symm/33-lz_adaption.py b/examples/symm/33-lz_adaption.py
@@ -40,7 +40,7 @@ def lz_adapt_(mol):
         mol.symm_orb[Ex] = lz_plus   # x+iy
     return mol
 
-mol = gto.M(atom='Ne', basis='ccpvtz', symmetry=True)
+mol = gto.M(atom='Ne', basis='ccpvtz', symmetry='d2h')
 mol = lz_adapt_(mol)
 mf = scf.RHF(mol)
 mf.run()