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A nondiagonal, renormalized extension of partial third-order quasiparticle theory: Comparisons for closed-shell ionization energies

J. Chem. Phys. 108, 1008 (1998); doi:10.1063/1.475463

Issue Date: 15 January 1998

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J. V. Ortiz
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701
Valence ionization energies of a set closed-shell molecules calculated in a nondiagonal, renormalized approximation of the electron propagator have an average absolute error of 0.17 eV. This procedure extends the partial third order, quasiparticle approximation of J. Chem. Phys. 104, 7599 (1996) that has proven successful in many applications. Elements of the self-energy matrix include all second-order and many higher-order terms. Because of its fifth power dependence on basis set size and its independence from electron repulsion integrals with four virtual orbital indices, this method has considerable promise for large molecules. Formal and computational comparisons with renormalized electron propagator techniques that are complete through third-order illustrate the advantages of this procedure. ©1998 American Institute of Physics.
History: Received 21 July 1997; accepted 8 October 1997
Permalink: http://link.aip.org/link/?JCPSA6/108/1008/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.60.-q
    Molecular properties and interactions with photons Photoelectron spectra
  • 33.15.Ry
    Molecular properties and interactions with photons Properties of molecules and molecular ions Ionization potentials, electron affinities, molecular core binding energy
  • YEAR: 1998

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ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (29)
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  1. J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry (Academic, New York, 1973).
  2. B. Pickup and O. Goscinski, Mol. Phys. 26, 1013 (1973).
  3. L. S. Cederbaum and W. Domcke, Adv. Chem. Phys. 36, 206 (1977).
  4. J. Simons, Theor. Chem. Adv. Persp. 3, 1 (1979).
  5. M. F. Herman, K. F. Freed, and D. L. Yeager, Adv. Chem. Phys. 48, 1 (1981).
  6. W. von Niessen, J. Schirmer, and L. S. Cederbaum, Comput. Phys. Rep. 1, 57 (1984).
  7. J. V. Ortiz, in Computational Chemistry: Reviews of Current Trends, Vol. 2, edited by J. Leszczynski (World Scientific, Singapore, 1997), p. 1.
  8. V. G. Zakrzewski, J. V. Ortiz, J. A. Nichols, D. Heryadi, and D. L. Yeager, Int. J. Quantum Chem. 60, 29 (1996).
  9. |e| = 1/Nf[summation]<sub>1 = 1</sub><sup>N[sub f]</sup>|I<sub>i</sub><sup>expt</sup> – I<sub>i</sub><sup>calc</sup>|, where Nf is the number of final states in the test set.
  10. V. G. Zakrzewski and J. V. Ortiz, Int. J. Quantum Chem. Quantum Chem. Symp. 28, 23 (1994);
  11. Int. J. Quantum Chem. 53, 583 (1995).
  12. J. V. Ortiz, J. Chem. Phys. 104, 7599 (1996).
  13. V. G. Zakrzewski, O. Dolgounitcheva, and J. V. Ortiz, J. Chem. Phys. 105, 8748 (1996).
  14. J. V. Ortiz, V. G. Zakrzewski, and O. Dolgounitcheva, in Conceptual Trends in Quantum Chemistry, Vol. 3, edited by E. S. Kryachko (Kluwer, Dordrecht, 1997), p. 465.
  15. V. G. Zakrzewski , O. Dolgounitcheva, and J. V. Ortiz, Chem. Phys. Lett. 107, 0000 (1997).
  16. O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz, J. Phys. Chem. A 101, 0000 (1997).
  17. L. S. Cederbaum, W. Domcke, J. Schirmer, and W. von Niessen, Adv. Chem. Phys. 65, 115 (1986).
  18. J. Baker and B. T. Pickup, Chem. Phys. Lett. 76, 537 (1980).
  19. J. Schirmer, L. S. Cederbaum, and O. Walter, Phys. Rev. A 28, 1237 (1983).
  20. Y. Öhrn and G. Born, Adv. Quantum Chem. 13, 1 (1981).
  21. J. V. Ortiz, J. Chem. Phys. 99, 6716 (1993).
  22. J. F. Stanton and J. Gauss, J. Chem. Phys. 101, 8938 (1994);
    23. M. Nooijen and J. G. Snijders, Int. J. Quantum Chem. 48, 15 (1993).
  23. M. Nooijen and J. G. Snijders, J. Chem. Phys. 102, 1681 (1995);
    24. J. F. Stanton and J. Gauss, 103, 1064 (1995).
  24. C. Nehrkorn, G. D. Purvis, and Y. Öhrn, J. Chem. Phys. 64, 1752 (1976).
  25. J. V. Ortiz, J. Chem. Phys. 103, 5630 (1995);
    26. J. V. Ortiz, Int. J. Quantum Chem., Quantum Chem. Symp. 29, 331 (1995).
  26. J. Cioslowski and J. V. Ortiz, J. Chem. Phys. 96, 8379 (1992);
    27. J. V. Ortiz, Int. J. Quantum Chem., Quantum Chem. Symp. 26, 1 (1992).
  27. J. V. Ortiz, J. Chem. Phys. 97, 7531 (1992).
  28. GAUSSIAN 94, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1995.
  29. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989);
    30. R. A. Kendall, T. H. Dunning, and R. J. Harrison, 96, 6796 (1992).
  30. K. Kimura, S. Katsumata, Y. Achiba, T. Yamazaki, and S. Iwata, Handbook of HeI Photoelectron Spectra of Fundamental Organic Molecules (Halsted, New York, 1981), and references therein.

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