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We present a study on the electronic structure of a biology-inspired molecular triad which shows promises in replicating photosynthesis process in the laboratory. The triad contains three different units -C60, porphyrin and beta-carotenoid. We present its geometrical and electronic structure, dipole moments, optical absorption spectrum and its polarizability calculated with an all-electron density functional approach. Such a study will be useful for further understanding of its photoconversion properties.doi:10.1063/1.2360265 pmid:17092119 fatcat:excupj6sgbhphbn7rtvr75ld4m