Theoretica chimica acta

, Volume 88, Issue 1, pp 13–27 | Cite as

The performance of energy extrapolation procedures in truncated averaged coupled-pair functionals

  • Jörg Jenderek
  • Christel M. Marian
Article
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Accepted:

Summary

Energy extrapolation techniques in conjunction with individual configuration selection are applied to averaged coupled-pair functional expansions. In order to test the quality of this approach, benchmark calculations have been performed for N2, the open and ring forms of O3, and for the ground and several excited states of CuH and PdH. Reliable energy estimates are obtained for N2 and the two transition metal hydrides and spectroscopic properties are in close agreement with the values for the non-truncated expansions. In the case of O3 the perturbation corrections substantially underestimate the complete singles and doubles results. These deviations cancel to a large extent, however, in the calculated isomerization energy. The accuracy of the one-particle density matrix is examined by computing dipole moments for several electronic states of CuH and PdH. Deviations are significant in some cases. For the evaluation of properties the current approach requires modifications.

Key words

Averaged coupled-pair functionals Energy extrapolation 
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Copyright information

© Springer-Verlag 1994

Authors and Affiliations

  • Jörg Jenderek
    • 1
  • Christel M. Marian
    • 1
  1. 1.Institute of Physical and Theoretical ChemistryUniversity of BonnBonnGermany

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