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Electron densities from the Brueckner Doubles method

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Summary

The concept of the Brueckner orbital is examined, following a resurgence of interest in wavefunctions constructed from them. The distinction between Self Consistent Field, Natural and Brueckner orbitals are discussed. Total electron densities are calculated for several examples, and correlation densities are studied. It is found that the Brueckner orbitals are more localised than SCF orbitals. The total electron density constructed from the Brueckner reference determinant with Brueckner orbitals gives qualitatively similar pictures as other correlated methods. Brueckner orbitals are found to show dissociation well.

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Author notes

  1. Rika Kobayashi

    Present address: Department of Chemistry, University of Århus, DK-8000, Århus, Denmark

Authors and Affiliations

  1. University Chemical Laboratory, Lensfield Road, CB2 1EW, Cambridge, UK

    Caroline M. van Heusden, Rika Kobayashi, Roger D. Amos & Nicholas C. Handy

Authors
  1. Caroline M. van Heusden
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  2. Rika Kobayashi
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  3. Roger D. Amos
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  4. Nicholas C. Handy
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van Heusden, C.M., Kobayashi, R., Amos, R.D. et al. Electron densities from the Brueckner Doubles method. Theoret. Chim. Acta 86, 25–39 (1993). https://doi.org/10.1007/BF01113514

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  • DOI: https://doi.org/10.1007/BF01113514

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