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Is the dynamical polarization a significant part of the contribution of the triples to the correlation energy?

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Abstract

One may call dynamical polarization of doubly excited configurations the energy lowering of these configurations under the response of the other electrons to the so-created fluctuation of the electric field. This contribution of triply excited configurations may be identified and calculated through a computation that only requires a computation time proportional to the sixth power of the number of molecular orbitals (MOs), instead of the seventh power for the total contribution of the triples. Its amplitude depends on the choice of the MOs and becomes important when localized MOs are used.

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Acknowledgments

Jean-Paul Malrieu thanks J.-L. Heully for stimulating discussions. The authors express their debt to the scientific achievements of V. Barone in the methodology of quantum chemistry. The support from the Chinese NSF (Grant No. 20825312) and National Basic Research Program (Grant No. 2011CB808600) is gratefully acknowledged.

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Authors and Affiliations

  1. Laboratoire de Chimie et Physique Quantiques, IRSAMC, CNRS UMR 5626, Université Paul Sabatier, 118 Route de Narbonne, 31062, Toulouse, France

    Jean-Paul Malrieu

  2. Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing, 210093, People’s Republic of China

    Hongjiang Zhang & Jing Ma

Authors
  1. Jean-Paul Malrieu
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  2. Hongjiang Zhang
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  3. Jing Ma
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Correspondence to Jean-Paul Malrieu.

Additional information

Dedicated to Professor Vincenzo Barone and published as part of the special collection of articles celebrating his 60th birthday.

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Malrieu, JP., Zhang, H. & Ma, J. Is the dynamical polarization a significant part of the contribution of the triples to the correlation energy?. Theor Chem Acc 131, 1156 (2012). https://doi.org/10.1007/s00214-012-1156-4

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  • DOI: https://doi.org/10.1007/s00214-012-1156-4

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