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Dolgounitcheva O, Díaz-Tinoco M, Zakrzewski VG, et al. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods. J Chem Theory Comput. 2016;12(2):627-37doi: 10.1021/acs.jctc.5b00872.
Dolgounitcheva, O., Díaz-Tinoco, M., Zakrzewski, V. G., Richard, R. M., Marom, N., Sherrill, C. D., & Ortiz, J. V. (2016). Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods. Journal of chemical theory and computation, 12(2), 627-37. https://doi.org/10.1021/acs.jctc.5b00872
Dolgounitcheva, O, et al. "Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods." Journal of chemical theory and computation vol. 12,2 (2016): 627-37. doi: https://doi.org/10.1021/acs.jctc.5b00872
Dolgounitcheva O, Díaz-Tinoco M, Zakrzewski VG, Richard RM, Marom N, Sherrill CD, Ortiz JV. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods. J Chem Theory Comput. 2016 Feb 09;12(2):627-37. doi: 10.1021/acs.jctc.5b00872. Epub 2016 Jan 25. PMID: 26730459.
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J Chem Theory Comput. 2016 Feb 09;12(2):627-37. doi: 10.1021/acs.jctc.5b00872. Epub 2016 Jan 25.

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods.

Journal of chemical theory and computation

O Dolgounitcheva, Manuel Díaz-Tinoco, V G Zakrzewski, Ryan M Richard, Noa Marom, C David Sherrill, J V Ortiz

Affiliations

  1. Department of Chemistry and Biochemistry, Auburn University , Auburn, Alabama 36849-5312, United States.
  2. 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.
  3. Department of Physics and Engineering Physics, Tulane University , New Orleans, Louisiana 70118-5645, United States.

PMID: 26730459 DOI: 10.1021/acs.jctc.5b00872

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.

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