title: Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit.
abstract: In designing organic materials for electronics applications, particularly for organic photovoltaics (OPV), the ionization potential (IP) of the donor and the electron affinity (EA) of the acceptor play key roles. This makes OPV design an appealing application for computational chemistry since IPs and EAs are readily calculable from most electronic structure methods. Unfortunately reliable, high-accuracy wave function methods, such as coupled cluster theory with single, double, and perturbative triples [CCSD(T)] in the complete basis set (CBS) limit are too expensive for routine applications to this problem for any but the smallest of systems. One solution is to calibrate approximate, less computationally expensive methods against a database of high-accuracy IP/EA values; however, to our knowledge, no such database exists for systems related to OPV design. The present work is the first of a multipart study whose overarching goal is to determine which computational methods can be used to reliably compute IPs and EAs of electron acceptors. This part introduces a database of 24 known organic electron acceptors and provides high-accuracy vertical IP and EA values expected to be within ±0.03 eV of the true non-relativistic, vertical CCSD(T)/CBS limit. Convergence of IP and EA values toward the CBS limit is studied systematically for the Hartree-Fock, MP2 correlation, and beyond-MP2 coupled cluster contributions to the focal point estimates.
authors.affiliation: Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology , Atlanta, Georgia 30332-0400, United States.
authors.forename: Ryan M
authors.initials: RM
authors.lastname: Richard
authors.affiliation: Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology , Atlanta, Georgia 30332-0400, United States.
authors.forename: Michael S
authors.initials: MS
authors.lastname: Marshall
authors.affiliation: Department of Chemistry and Biochemistry, Auburn University , Auburn, Alabama 36849-5312, United States.
authors.forename: O
authors.initials: O
authors.lastname: Dolgounitcheva
authors.affiliation: Department of Chemistry and Biochemistry, Auburn University , Auburn, Alabama 36849-5312, United States.
authors.forename: J V
authors.initials: JV
authors.lastname: Ortiz
authors.affiliation: Solar & Photovoltaics Engineering Research Center, Physical Science and Engineering Division King Abdullah University of Science and Technology , Thuwal 23955-6900, Kingdom of Saudi Arabia.
authors.forename: Jean-Luc
authors.initials: JL
authors.lastname: Brédas
authors.affiliation: Department of Physics, Tulane University , New Orleans, Louisiana 70118-5645, United States.
authors.forename: Noa
authors.initials: N
authors.lastname: Marom
authors.affiliation: Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology , Atlanta, Georgia 30332-0400, United States.
authors.forename: C David
authors.initials: CD
authors.lastname: Sherrill