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

被引：3

作者：

Aksu, Huseyin ^{[1
]}

机构：

[1] Onsekiz Mart Univ, Fac Arts & Sci, Dept Phys, TR-17100 Canakkale, Turkey

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2012年 / 131卷 / 11期

关键词：

Many electron theory; Size-extensivity correction; MOller-Plesset perturbation theory; Brillouin-Wigner perturbation theory; Renormalization term; COUPLED-CLUSTER THEORY; RAYLEIGH-SCHRODINGER PERTURBATION; MOLECULAR CALCULATIONS; WAVE-FUNCTION; BASIS SETS;

D O I：

10.1007/s00214-012-1285-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 MOller-Plesset perturbation theory.

引用

页码：1 / 6

页数：6

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