Fig. 3. (a) Sum of single excitation character ∑Ω for the triplet states calculated from the transition density matrices γ0J, γ1J, and γ2J of the T0, T1, and T2 states, respectively. Note that ∑Ω is set to 1 for γII to indicate that a state can be described quantitatively using itself as a reference when taking into account only single excitations. (b) Fragment partition and classification of excited-state characters in VIIICl3(ddpd). (c) Transition density matrix analysis of the triplet states. Analysis used the transition-density matrix with the largest ∑Ω out of γ0J, γ1J, and γ2J. (d) Characterization of DL excited states.
