, whereas the Hamilton matrix elements are calculated as KS energy functionals of scaled transition electron densities. The solution of the generalized eigenvalue problem gives access to two sets of linear combination coefficients (eigenvectors) and two electronic energies E 0 and E 1 (eigenvalues) corresponding to the resulting adiabatic electronic states Ψ 0 and Ψ 1 , respectively. With the adiabatic wave functions available, the electronic spin-density ρ α-β ( r ) of the radical cation can be calculated as