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Second-order, two-electron Dyson propagator theory: Comparisons for vertical double ionization potentials

J. Chem. Phys. 129, 084105 (2008); doi:10.1063/1.2973533

Published 28 August 2008

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T. Ida1,2 and J. V. Ortiz1
1Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849-5312, USA
2Department of Chemistry, Kanazawa University, Kanazawa 920-1192, Japan
The second-order, two-electron Dyson propagator is derived using superoperator theory with a spin-adapted formulation. To include certain ladder diagrams to all orders, the shifted-denominator (SD2) approximation is made. Formal and computational comparisons with other approximations illustrate the advantages of the SD2 procedure. Vertical double ionization potentials (DIPs) for a set of closed-shell molecules are evaluated with the second-order propagator and the SD2 method. The results of the SD2 approximation are in good agreement with experiment. To systematically examine the quality of the results, we compared SD2 and equation-of-motion, coupled-cluster predictions. The average absolute discrepancy is 0.26  eV for 36 doubly ionized states. ©2008 American Institute of Physics
History: Received 23 June 2008; accepted 29 July 2008; published 28 August 2008
Permalink: http://link.aip.org/link/?JCPSA6/129/084105/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.-p
    Calculations and mathematical techniques in atomic and molecular physics
  • 33.15.Ry
    Molecular ionization potentials, electron affinities, molecular core binding energy
  • YEAR: 2008

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0021-9606 (print)   1089-7690 (online)
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