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Quasiparticle virtual orbitals in electron propagator calculations

J. Chem. Phys. 128, 164105 (2008); doi:10.1063/1.2902288

Published 22 April 2008

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R. Flores-Moreno1,2 and J. V. Ortiz1
1Department of Chemistry and Biochemistry, Auburn University Auburn, Alabama 36849-5312, USA
2Facultad de Química, Universidad de Guanajuato, Noria Alta s/n, Guanajuato Gto. 36050, Mexico
The computational limits of accurate electron propagator methods for the calculation of electron binding energies of large molecules are usually determined by the rank of the virtual orbital space. Electron density difference matrices that correspond to these transition energies in the second-order quasiparticle approximation may be used to obtain a virtual orbital space of reduced rank that introduces only minor deviations with respect to the results produced with the full, original set of virtual orbitals. Numerical tests show the superior accuracy and efficiency of this approach compared to the usual practice of omission of virtual orbitals with the highest energies. ©2008 American Institute of Physics
History: Received 29 January 2008; accepted 4 March 2008; published 22 April 2008
Permalink: http://link.aip.org/link/?JCPSA6/128/164105/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.15.Ry
    Molecular ionization potentials, electron affinities, molecular core binding energy
  • 31.15.xm
    Quasiparticle methods in atomic and molecular physics
  • YEAR: 2008

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