On basis set superposition error corrected stabilization energies for large n-body clusters

被引：12

作者：

Walczak, Katarzyna ^{[1
]}

Friedrich, Joachim ^{[2
]}

Dolg, Michael ^{[1
]}

机构：

[1] Univ Cologne, Inst Theoret Chem, D-50939 Cologne, Germany

[2] Tech Univ Chemnitz, Inst Chem, D-09111 Chemnitz, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2011年 / 135卷 / 13期

关键词：

PLESSET PERTURBATION-THEORY; MOLECULAR-ORBITAL METHODS; LOCAL CORRELATION METHOD; CONSISTENT-FIELD METHOD; ELECTRON CORRELATION; AB-INITIO; INCREMENTAL SCHEME; EXPANSION; SYMMETRY; IMPLEMENTATION;

D O I：

10.1063/1.3644961

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：

In this contribution, we propose an approximate basis set superposition error (BSSE) correction scheme for the site-site function counterpoise and for the Valiron-Mayer function counterpoise correction of second order to account for the basis set superposition error in clusters with a large number of subunits. The accuracy of the proposed scheme has been investigated for a water cluster series at the CCSD(T), CCSD, MP2, and self-consistent field levels of theory using Dunning's correlation consistent basis sets. The BSSE corrected stabilization energies for a series of water clusters are presented. A study regarding the possible savings with respect to computational resources has been carried out as well as a monitoring of the basis set dependence of the approximate BSSE corrections. (C) 2011 American Institute of Physics. [doi:10.1063/1.3644961]

引用

页数：11

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