title: Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods.
abstract: Comparison of ab initio electron-propagator predictions of vertical ionization potentials and electron affinities of organic, acceptor molecules with benchmark calculations based on the basis set-extrapolated, coupled cluster single, double, and perturbative triple substitution method has enabled identification of self-energy approximations with mean, unsigned errors between 0.1 and 0.2 eV. Among the self-energy approximations that neglect off-diagonal elements in the canonical, Hartree-Fock orbital basis, the P3 method for electron affinities, and the P3+ method for ionization potentials provide the best combination of accuracy and computational efficiency. For approximations that consider the full self-energy matrix, the NR2 methods offer the best performance. The P3+ and NR2 methods successfully identify the correct symmetry label of the lowest cationic state in two cases, naphthalenedione and benzoquinone, where some other methods fail.
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: Manuel
authors.initials: M
authors.lastname: Díaz-Tinoco
authors.affiliation: Department of Chemistry and Biochemistry, Auburn University , Auburn, Alabama 36849-5312, United States.
authors.forename: V G
authors.initials: VG
authors.lastname: Zakrzewski
authors.affiliation: Center for Computational Molecular Science and Techology, 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: Department of Physics and Engineering 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 Techology, 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
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