When the weight of S + is zero (w = 0%), the contribution of ϕ L is essentially zero. Thus, it is an essentially pure d orbital for the optimal orbitals of S 2+ , leading to a 3d 10 configuration for S + and a 3d 9 configuration for S 2+ for this choice of weight. However, when the weight of S + increases, as in the results shown in Figure ), the c L /c d ratio also increases. As a balance, the doubly occupied orbital ϕ d (Figure bottom row),