LC-DFTB and LC-DFT level Excitation Energies of Bacteriochlorophyll Molecules in a LH2 Complex

Delta-ML excitation energies were computed for 3.6 million geometries of the light-harvesting complex 2 (LH2) of Rhodospirillum molischianum at the TD-LC-DFTB and TD-LC-DFT levels of quantum-chemical theory. The system comprises 24 BChl pigments. The 16 B850 pigments follow an alternating α/β sequence: BCL-57 (α), BCL-58 (β), BCL-59 (α), BCL-60 (β), BCL-61 (α), BCL-62 (β), BCL-63 (α), BCL-64 (β), BCL-65 (α), BCL-66 (β), BCL-67 (α), BCL-68 (β), BCL-69 (α), BCL-70 (β), BCL-71 (α), and BCL-72 (β). The remaining eight pigments, BCL8-73 to BCL8-80, constitute the B800 ring. Additionally, input files for both the TD-LC-DFTB and TD-LC-DFT calculations are provided. For BCL-57, we also provide ZINDO energies for the entire 150,000 geoemtries