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Multireference State–Specific Coupled Cluster Theory with a Complete Active Space Reference

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Practical Aspects of Computational Chemistry I

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Abstract

The multireference state specific coupled cluster theory with a complete active space reference (CASCCSD) is described and its application to calculate electronic ground states is discussed. The working algorithm for the CASCCSD method was derived with a computer-based automated approach that generates the coupled-cluster diagrams and the corresponding amplitude equations. The method has been used to calculate the potential energy curves, spectroscopic parameters and vibrational levels of diatomic molecules. The test calculations have demonstrated high efficiency of the approach in comparison with other accurate approaches and in comparison with experimental data.

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Author information

Authors and Affiliations

  1. V. N. Karazin Kharkiv National University, Kharkiv, Ukraine

    Vladimir V. Ivanov, Dmitry I. Lyakh & Tatyana A. Klimenko

  2. University of Arizona, Tucson, Arizona, USA

    Ludwik Adamowicz

Authors
  1. Vladimir V. Ivanov
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  2. Dmitry I. Lyakh
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  3. Tatyana A. Klimenko
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  4. Ludwik Adamowicz
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Corresponding authors

Correspondence to Vladimir V. Ivanov or Ludwik Adamowicz .

Editor information

Editors and Affiliations

  1. Department of Chemistry, Jackson State University, 17910, P.O. Box 17910, 1400 Lynch St., Jackson, 39217, Mississippi, USA

    Jerzy Leszczynski

  2. Dept. Chemistry, Jackson State University, J. R. Lynch St. 1325, Jackson, 39217, Mississippi, USA

    Manoj K. K. Shukla

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Ivanov, V.V., Lyakh, D.I., Klimenko, T.A., Adamowicz, L. (2011). Multireference State–Specific Coupled Cluster Theory with a Complete Active Space Reference. In: Leszczynski, J., Shukla, M.K. (eds) Practical Aspects of Computational Chemistry I. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-0919-5_3

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