DUAL BASIS-SETS IN CALCULATIONS OF ELECTRON CORRELATION

被引：63

作者：

JURGENSLUTOVSKY, R ^{[1
]}

ALMLOF, J ^{[1
]}

机构：

[1] UNIV MINNESOTA,MINNESOTA SUPERCOMP INST,MINNEAPOLIS,MN 55455

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 178卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(91)87001-R

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：

Correlation energies are evaluated at the MP2 level of theory, using a small basis set for occupied orbitals and a larger one for the virtual space. The results show that this method might be a valuable alternative for the study of systems which are currently too large for conventional methods.

引用

页码：451 / 454

页数：4

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