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Theory and Calculations on Small Molecules Using Propagator Methods with an AGP Reference

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Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules

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Abstract

Propagator calculations with an Antisymmetrized Geminal Power (AGP) reference state are shown to give excellent results for excitation energies, state properties and transition moments for smal molecules. Applications to LiH and Li2 are discussed.

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This work was supported in part through a grant from the national Science Foundation

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Author information

Authors and Affiliations

  1. Department of Chemistry, Memphis State University, Memphis, TN, 38152, USA

    Henry A. Kurtz

  2. Department of Chemistry, University of Florida, Gainesville, FL, 32611, USA

    Brian Weiner & Yngve Öhrn

Authors
  1. Henry A. Kurtz
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  2. Brian Weiner
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  3. Yngve Öhrn
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Editor information

Editors and Affiliations

  1. Quantum Theory Project, University of Florida, USA

    Rodney J. Bartlett

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© 1985 D. Reidel Publishing Company

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Kurtz, H.A., Weiner, B., Öhrn, Y. (1985). Theory and Calculations on Small Molecules Using Propagator Methods with an AGP Reference. In: Bartlett, R.J. (eds) Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-5474-8_12

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  • DOI: https://doi.org/10.1007/978-94-009-5474-8_12

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-8917-3

  • Online ISBN: 978-94-009-5474-8

  • eBook Packages: Springer Book Archive

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