Fig. 3. Comparison between simulated and experimental absorption spectra of the three investigated complexes. The spectra computed with the inclusion of CT states are drawn as dashed lines. The experimental spectra for the HL and LL–LH2s have been adapted from ref. 54 while the PucD spectrum has been adapted from ref. 15. In the plots, we shifted all the simulated spectra by –1247 cm–1 to match the experimental B800 band: this shift is consistent with the typical error of the QM model (here TDDFT) in describing excitation energies. The lineshape was simulated using a convolution of Lorentzian functions centered on the excitonic states, the widths of the Lorentzian functions were selected to match the experimental data.
