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Second-order Brillouin-Wigner perturbation theory: size-extensivity correction

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Abstract

Size-extensivity correction to second-order Brillouin-Wigner perturbation theory is derived and implemented. For the size-extensivity correction, renormalization term is obtained by modifying the non-physical term in the denominator of the second-order Brillouin-Wigner formulae. We have achieved improved results. The method is illustrated in a series calculations on H2O, BH, HOF, Be and Ne using three different basis sets, and the results are then compared with corresponding coupled cluster double and second-order MØller–Plesset perturbation theory.

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Acknowledgments

The author is greatly indebted to L. Meissner for helpful discussions and grateful for the generous access to the library service of the Nicolaus Copernicus University (NCU).

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  1. Department of Physics, Faculty of Arts and Sciences, Onsekiz Mart University, 17100, Çanakkale, Turkey

    Hüseyin Aksu

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  1. Hüseyin Aksu
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Correspondence to Hüseyin Aksu.

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Aksu, H. Second-order Brillouin-Wigner perturbation theory: size-extensivity correction. Theor Chem Acc 131, 1285 (2012). https://doi.org/10.1007/s00214-012-1285-9

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