diff --git a/pyscf/cc/ccsd_t.py b/pyscf/cc/ccsd_t.py index a437a7216e..8009adb0fa 100644 --- a/pyscf/cc/ccsd_t.py +++ b/pyscf/cc/ccsd_t.py @@ -137,8 +137,9 @@ def _sort_eri(mycc, eris, nocc, nvir, vvop, log): nmo = nocc + nvir if mol.symmetry: + ovlp = mycc._scf.get_ovlp() orbsym = symm.addons.label_orb_symm(mol, mol.irrep_id, mol.symm_orb, - eris.mo_coeff, check=False) + eris.mo_coeff, s=ovlp, check=False) orbsym = numpy.asarray(orbsym, dtype=numpy.int32) % 10 else: orbsym = numpy.zeros(nmo, dtype=numpy.int32)