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Recent Progress in Coupled Cluster Methods pp 455–489Cite as

Multireference Coupled-Cluster Methods: Recent Developments

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

Abstract

The objective of this paper is to provide an overview of various multi-reference (MR) coupled-cluster (CC) approaches, particularly those relating to our own research. Although MR CC methods have been around for almost three decades and much work has been expended on their development and implementation, no general purpose codes are presently available. In view of the complexity, inherent difficulties, and computational demands of both genuine valence and state universal (VU and SU) MR CC methods, attention has been directed towards the state selective or state specific (SS) approaches that focus on one state at a time. These methods are based on either the genuine MR CC formalism or on a single-reference (SR) CC Ansatz, in which higher-than-pair clusters are accounted for by relying on basic ideas of general MR approaches. This is achieved either internally by relying on CC or MBPT formalism or by exploiting some external source providing approximate values of these clusters and accomplished by either correcting equations yielding the cluster amplitudes or directly by evaluating the corrections to the CCSD energy. Nowadays there exists a whole plethora of such various approaches for handling of quasi-degenerate states with a various degree of MR character and our goal is to outline their basic features and comment on their pro’s and con’s, their usefulness and weaknesses, as well as point out their mutual relationship.

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Acknowledgments

This paper presents a part of work done in the projects supported by the COST Action D37 and the Grant Agency of the Czech Republic (grant 203/07/0070). One of us (J. Paldus) wishes to acknowledge a continued support by the Natural Sciences and Engineering Research Council of Canada. We would also like to thank Professor Bogumil Jeziorski for enlightening discussions.

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Authors and Affiliations

  1. Department of Applied Mathematics, Department of Chemistry, and Guelph-Waterloo Center for Graduate Work in Chemistry (GWC)2-Waterloo Campus, University of Waterloo, Waterloo, Ontario, N2L 3G1, Canada

    Josef Paldus

  2. J. Heyrovský Institute of Physical Chemistry v.v.i., Dolejškova 3, CZ-18223, Praha, Czech Republic

    Jiří Pittner & Petr Čársky

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  1. Josef Paldus
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  2. Jiří Pittner
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  3. Petr Čársky
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Correspondence to Josef Paldus .

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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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Paldus, J., Pittner, J., Čársky, P. (2010). Multireference Coupled-Cluster Methods: Recent Developments. 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_17

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