title: Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals.
abstract: The performance of non-empirically tuned long-range corrected hybrid functionals for the prediction of vertical ionization potentials (IPs) and electron affinities (EAs) is assessed for a set of 24 organic acceptor molecules. Basis set-extrapolated coupled cluster singles, doubles, and perturbative triples [CCSD(T)] calculations serve as a reference for this study. Compared to standard exchange-correlation functionals, tuned long-range corrected hybrid functionals produce highly reliable results for vertical IPs and EAs, yielding mean absolute errors on par with computationally more demanding GW calculations. In particular, it is demonstrated that long-range corrected hybrid functionals serve as ideal starting points for non-self-consistent GW calculations.
authors.affiliation: Institut für Chemie, Universität Potsdam , Karl-Liebknecht-Straße 24-25, 14476 Potsdam, Germany.
authors.forename: Lukas
authors.initials: L
authors.lastname: Gallandi
authors.affiliation: Physics and Engineering Physics, Tulane University , New Orleans, Louisiana 70118, United States.
authors.forename: Noa
authors.initials: N
authors.lastname: Marom
authors.affiliation: COMP/Department of Applied Physics, Aalto University School of Science , P.O. Box 11100, FI-00076 Aalto, Finland.
authors.forename: Patrick
authors.initials: P
authors.lastname: Rinke
authors.affiliation: Institut für Chemie, Universität Potsdam , Karl-Liebknecht-Straße 24-25, 14476 Potsdam, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Körzdörfer