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Analytical Evaluation of Gradients in Coupled-Cluster and Many-Body Perturbation Theory

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Geometrical Derivatives of Energy Surfaces and Molecular Properties

Part of the book series: NATO ASI Series ((ASIC,volume 166))

Abstract

A diagrammatic derivation of the coupled-cluster (CC) linear response equations for gradients is presented. MBPT approximations emerge as low-order iterations of the CC equations. In CC theory a knowledge of the change in cluster amplitudes with displacement is required, which would not be necessary if the coefficients were variationally optimum, as in the CI approach. However, it is shown that the CC linear response equations can be put in a form where there is no more difficulty in evaluating CC gradients than in the variational CI procedure. This offers a powerful approach for identifying critical points on energy surfaces and in evaluating other properties than the energy.

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Author information

Authors and Affiliations

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

    Rodney J. Bartlett

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  1. Rodney J. Bartlett
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Editor information

Editors and Affiliations

  1. Department of Chemistry, Aarhus University, Aarhus, Denmark

    Poul Jørgensen

  2. Department of Chemistry, University of Utah, Salt Lake City, Utah, USA

    Jack Simons

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© 1986 D. Reidel Publishing Company

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Bartlett, R.J. (1986). Analytical Evaluation of Gradients in Coupled-Cluster and Many-Body Perturbation Theory. In: Jørgensen, P., Simons, J. (eds) Geometrical Derivatives of Energy Surfaces and Molecular Properties. NATO ASI Series, vol 166. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4584-5_4

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  • DOI: https://doi.org/10.1007/978-94-009-4584-5_4

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-8537-3

  • Online ISBN: 978-94-009-4584-5

  • eBook Packages: Springer Book Archive

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