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Accurate and efficient approaches to predict the optical properties oforganic semiconducting compounds could accelerate the search for efficientorganic photovoltaic materials. Nevertheless, predicting the optical propertiesof organic semiconductors has been plagued by the inaccuracy or computationalcost of conventional first-principles calculations. In this work, wedemonstrate that orbital-dependent density-functional theory based uponKoopmans' condition [Phys. Rev. B 82, 115121 (2010)] is apt at describing donorand acceptor levels for a wide variety of organic molecules, clusters, andoligomers within a few tenths of an electron-volt relative to experiment, whichis comparable to the predictive performance of many-body perturbation theorymethods at a fraction of the computational cost.

Donor and acceptor levels of organic photovoltaic compounds from first principles