Figure 1.

(a) Comparison of the calculated site energies for each BChl molecule to the previous works by Adolphs and Renger (30) and Wendling et al. (44). Our calculation, labeled as MD, was obtained using QM/MM calculations with the TDDFT/TDA method at 77 K and 300 K. (Vertical bars) Standard deviation for each site. (b) Marginal distribution of site 1 energy at 77 K and 300 K. (Histograms) Original data; (solid lines) estimated Gaussian distribution.