COMPARISON OF COUPLED-CLUSTER RESULTS WITH A HYBRID OF HARTREE-FOCK AND DENSITY FUNCTIONAL THEORY

被引：186

作者：

SCUSERIA, GE ^{[1
]}

机构：

[1] RICE UNIV,RICE QUANTUM INST,HOUSTON,TX 77251

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 97卷 / 10期

关键词：

D O I：

10.1063/1.463977

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 performance of a hybrid of Hartree-Fock and density functional theory is tested on a set of "pathological" quantum chemistry problems. The predictions of this hybrid model are in qualitative agreement with coupled-cluster results and with experiment. Given the modest computational cost of the procedure, this is an extremely encouraging development.

引用

页码：7528 / 7530

页数：3

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