SOME COMMENTS ON THE COUNTERPOISE CORRECTION FOR THE BASIS-SET SUPERPOSITION ERROR AT THE CORRELATED LEVEL

被引：84

作者：

COOK, DB ^{[1
]}

SORDO, JA ^{[1
]}

SORDO, TL ^{[1
]}

机构：

[1] UNIV OVIEDO,PRINCIPADO ASTURIAS,OVIEDO,SPAIN

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1993年 / 48卷 / 06期

关键词：

D O I：

10.1002/qua.560480605

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：

The use of the counterpoise method for the mitigation of basis set superposition error at the correlated level is discussed. Evidence is presented to show that the ghost basis plays a dual role in the counterpoise method: The orbitals of the system are improved by the ghost basis but at the expense of a nonphysical increase in the dimension of the virtual space. This second factor has no effect on application of the counterpoise method at the SCF level but it makes the use of the counterpoise method at the correlated level much less straightforward. (C) 1993 John Wiley & Sons, Inc.

引用

页码：375 / 384

页数：10

共 22 条

[1] ELIMINATION OF ENERGY DENOMINATORS IN MOLLER-PLESSET PERTURBATION-THEORY BY A LAPLACE TRANSFORM APPROACH [J].