A new spin-polarized Colle-Salvetti-type correlation energy functional

被引：62

作者：

Tsuneda, T

Hirao, K

机构：

[1] Department of Applied Chemistry, Graduate School of Engineering, University of Tokyo

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 268卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(97)00201-7

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：

A new spin-polarized Colle-Salvetti-type dynamical correlation functional is proposed that treats the opposite-spin and parallel-spin correlations. The functional gives good results for total correlation energies and the spin-polarized components for the ground states of the atoms He through Ar. The correlation energies of the excited states and the ground stare are well balanced in this treatment, leading to an accurate estimate of the energy difference between two states when the Hartree-Fock method gives a good description.

引用

页码：510 / 520

页数：11

共 34 条

[1] Density-functional thermochemistry .4. A new dynamical correlation functional and implications for exact-exchange mixing [J].