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Recent Progress in Coupled Cluster Methods pp 175–190Cite as

A Possibility For a Multi-Reference Coupled-Cluster: The MrexpT Ansatz

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Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 11))

Abstract

This contribution describes the derivation and analysis of the MRexpT ansatz. After a brief discussion of the fundamental difficulties with the generalization of the single-reference coupled-cluster ansatz to the multi-reference case (despite a significant number of research activities in various groups this process is to be considered still unfinished) this chapter gives a brief overview of the literature and shortly discusses a few selected approaches. Subsequently the MRexpT ansatz is introduced and theoretical properties are discussed in some detail. Apart from its lack of core/valence connectivity MRexpT offers many beneficial properties and shows a high numerical accuracy. The latter is illustrated by a number of selected applications.

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Acknowledgments

The author would like to thank Anna Engels-Putzka for carefully reading and commenting on the manuscript.

Support by the Deutsche Forschungsgemeinschaft (grants HA 5116/1-1, HA 5116/3-1 and SPP 1145) is gratefully acknowledged.

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Authors and Affiliations

  1. Institute for Theoretical Chemistry, University of Cologne, 50939, Cologne, Germany

    Michael Hanrath

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  1. Michael Hanrath
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Correspondence to Michael Hanrath .

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Editors and Affiliations

  1. ASCR Praha J. Heyrovsky Inst. Physical Chemistry, Praha 8, Czech Republic

    Petr Cársky

  2. Dept. Applied Mathematics, University of Waterloo Fac. Mathematics, Waterloo, Ontario, Canada

    Josef Paldus

  3. ASCR Praha J. Heyrovsky Inst. Physical Chemistry, Praha 8, Czech Republic

    Jirí Pittner

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Hanrath, M. (2010). A Possibility For a Multi-Reference Coupled-Cluster: The MrexpT Ansatz. In: Cársky, P., Paldus, J., Pittner, J. (eds) Recent Progress in Coupled Cluster Methods. Challenges and Advances in Computational Chemistry and Physics, vol 11. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-2885-3_7

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