Basis set superposition error in N-body clusters

被引：49

作者：

Mierzwicki, K ^{[1
]}

Latajka, Z ^{[1
]}

机构：

[1] Univ Wroclaw, Fac Chem, PL-50383 Wroclaw, Poland

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 380卷 / 5-6期

关键词：

D O I：

10.1016/j.cplett.2003.09.038

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：

We present a new scheme for calculating the basis set superposition error (BSSE) in N-body clusters. It is based on the assumption that each n-body term can be expressed as a sum of only two-body contributions. The conventional Boys-Bernardi method can be used thus for calculating BSSE-corrected energy terms. The scheme is illustrated by some calculations on the hydrogen fluoride trimers and tetramers. The results are compared to the ones obtained with the site-site function counterpoise (SSFC), the hierarchical (Valiron-Mayer) function counterpoise (VMFC), the pairwise additive function counterpoise (PAFC), and the successive reaction counterpoise (SRCP) schemes. (C) 2003 Published by Elsevier B.V.

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页码：654 / 664

页数：11

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