ON THE USE OF BOND FUNCTIONS IN MOLECULAR CALCULATIONS

被引：41

作者：

TAO, FM

机构：

[1] Department of Chemistry, Harvard University, Cambridge

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 98卷 / 03期

关键词：

D O I：

10.1063/1.464179

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 effect of bond functions and the related problems are studied by performing the fourth-order Moller-Plesset perturbation calculations for the dissociation energy of the ground state F2 molecule, using a series of basis sets systematically extended with polarization functions and bond functions. The results show the usefulness of bond functions if the basis set super-position errors (BSSE) are corrected by the counterpoise method. A new interpretation of BSSE effect and the counterpoise method is given.

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页码：2481 / 2483

页数：3

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