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Assessment of transition operator reference states in electron propagator calculations

J. Chem. Phys. 127, 134106 (2007); doi:10.1063/1.2784638

Published 4 October 2007

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Roberto Flores-Moreno, V. G. Zakrzewski, and J. V. Ortiz
Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849-5312, USA
The transition operator method combined with second-order, self-energy corrections to the electron propagator (TOEP2) may be used to calculate valence and core-electron binding energies. This method is tested on a set of molecules to assess its predictive quality. For valence ionization energies, well known methods that include third-order terms achieve somewhat higher accuracy, but only with much higher demands for memory and arithmetic operations. Therefore, we propose the use of the TOEP2 method for the calculation of valence electron binding energies in large molecules where third-order methods are infeasible. For core-electron binding energies, TOEP2 results exhibit superior accuracy and efficiency and are relatively insensitive to the fractional occupation numbers that are assigned to the transition orbital. ©2007 American Institute of Physics
History: Received 23 July 2007; accepted 22 August 2007; published 4 October 2007
Permalink: http://link.aip.org/link/?JCPSA6/127/134106/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.-p
    Calculations and mathematical techniques in atomic and molecular physics excluding electron correlation calculations
  • 31.30.-i
    Corrections to electronic structure of atoms and molecules
  • 33.15.Ry
    Molecular ionization potentials, electron affinities, molecular core binding energy
  • YEAR: 2007

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