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Very Accurate Coupled Cluster Calculations for Diatomic Systems with Numerical Orbitals

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Book cover Applied Quantum Chemistry

Abstract

Correlation energies and electron affinities for ground and excited states of polar diatomic systems are investigated. Very accurate methods that combine purely numerical solutions to Hartree-Fock and Bethe-Goldstone equations for orbitals, with coupled-cluster and many-body perturbation methods for electron correlation, are able to obtain 99% of the correlation energy of LiH and 97% for FH. Such methods are thought to be sufficiently accurate that it is meaningful to use these techniques to obtain correlated electron affinities for excited states of diatomic molecules. The first results for excited state affinities are reported for BeO and LiH.

This work is supported by the U.S. AFOSR.

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Author information

Authors and Affiliations

  1. Quantum Theory Project, Departments of Chemistry and Physics, University of Florida, Gainesville, Florida, 32611, USA

    Ludwik Adamowicz & Rodney J. Bartlett

Authors
  1. Ludwik Adamowicz
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  2. Rodney J. Bartlett
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Editor information

Editors and Affiliations

  1. Department of Chemistry, Queen’s University, Kingston, Ontario, Canada

    Vedene H. Smith Jr.

  2. Department of Chemistry, University of California, Berkeley, California, USA

    Henry F. Schaefer III

  3. Institute for Molecular Science, Myodaiji, Okazaki, Japan

    Keiji Morokuma

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© 1986 D. Reidel Publishing Company

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Adamowicz, L., Bartlett, R.J. (1986). Very Accurate Coupled Cluster Calculations for Diatomic Systems with Numerical Orbitals. In: Smith, V.H., Schaefer, H.F., Morokuma, K. (eds) Applied Quantum Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4746-7_9

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  • DOI: https://doi.org/10.1007/978-94-009-4746-7_9

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-8609-7

  • Online ISBN: 978-94-009-4746-7

  • eBook Packages: Springer Book Archive

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