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Coupled-Cluster Methods for Molecular Calculations

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Advanced Theories and Computational Approaches to the Electronic Structure of Molecules

Part of the book series: NATO ASI Series ((ASIC,volume 133))

Abstract

Coupled-cluster (CC) theory for the accurate treatment of electron correlation is presented including its similarities and differences from configuration interaction (CI). Topics addressed include computational aspects of the CC method; extended CC methods that include single, double, and triple excitation operators; and a multi-reference CC technique. Numerical examples illustrate CC results for correlation energies compared to those from full CI and multi-reference CI calculations.

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Author information

Authors and Affiliations

  1. Quantum Theory Project, University of Florida, Gainesville, Florida, 32611, USA

    Rodney J. Bartlett

  2. Department of Chemistry, University of Illinois, Urbana, Illinois, 61801, USA

    Clifford E. Dykstra

  3. Department of Applied Mathematics, University of Waterloo, Ontario, Canada, N2L 3G1

    Josef Paldus

Authors
  1. Rodney J. Bartlett
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  2. Clifford E. Dykstra
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  3. Josef Paldus
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Editors and Affiliations

  1. School of Chemical Sciences, University of Illinois, 505 South Mathews Avenue, 61801, Urbana, Illinois, USA

    Clifford E. Dykstra

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© 1984 D. Reidel Publishing Company

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Bartlett, R.J., Dykstra, C.E., Paldus, J. (1984). Coupled-Cluster Methods for Molecular Calculations. In: Dykstra, C.E. (eds) Advanced Theories and Computational Approaches to the Electronic Structure of Molecules. NATO ASI Series, vol 133. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-6451-8_8

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  • DOI: https://doi.org/10.1007/978-94-009-6451-8_8

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