orbitalsNonRel = {"H_1s","Fe_2s","Fe_2p","Fe_3s","Fe_3d"} orbitalsRel = {"H_1s12","Fe_2s12","Fe_3s12","Fe_2p12","Fe_2p32","Fe_3d32","Fe_3d52"} groupingsNonRel = { {"H_states", {"H_1s"} }, {"Fe_states", {"Fe_2s","Fe_2p","Fe_3s","Fe_3d"}} } IndNonRel, NFNonRel = CreateAtomicIndicesDict(orbitalsNonRel,groupingsNonRel) IndRel, NFRel = CreateAtomicIndicesDict(orbitalsRel) print("\nIndNonRel:") print(IndNonRel) print("\nNFNonRel:") print(NFNonRel) print("\nIndRel:") print(IndRel) print("\nNFRel:") print(NFRel)