(both within a paradigm of tight parameters ), with the finalized wavefunction built using a threshold of 1.0. Molecular orbitals with energies larger than 2.0 Eh were not used. The resulting singlet DFT/MRCI dimer wavefunctions were then used to generate one-particle transition density matrices. We used this to gain insight into the extent of charge delocalization upon excitation to a given state n by generating a CT matrix (Eq. 4.1):