Erroneous behaviour of the widely used MP2(full)/aug-cc-pVXZ (X = D,T) level of theory for evaluating the BSSE in ion-π complexes

被引：18

作者：

Estarellas, Carolina ^{[1
]}

Lucas, Xavier ^{[1
]}

Frontera, Antonio ^{[1
]}

Quinonero, David ^{[1
]}

Deya, Pere M. ^{[1
]}

机构：

[1] Univ Illes Balears, Dept Quim, Palma De Mallorca 07122, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 489卷 / 4-6期

关键词：

SET SUPERPOSITION ERROR; COUNTERPOISE CORRECTION; ENERGIES; BENZENE;

D O I：

10.1016/j.cplett.2010.03.004

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：

Several complexes of benzene with alkaline cations and s-triazine with halide anions have been optimized using the MP2 method and several double-zeta and triple-zeta basis sets. The BSSE (basis set superposition error) counterpoise correction on the ion-pi complexes was computed for Pople's and Dunning's basis sets using both frozen core and full core MP2 methods. An anomalous behaviour of the widely used MP2(full)/aug-cc-pVXZ (X = D,T) level of theory was observed, specially for sodium complexes. It is solved using the MP2(full)/aug-cc-pCVXZ (X = D,T) level of theory. (C) 2010 Elsevier B. V. All rights reserved.

引用

页码：254 / 258

页数：5

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