A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers

被引：134

作者：

Goll, Erich

Werner, Hans-Joachim

Stoll, Hermann

Leininger, Thierry

Gori-Giorgi, Paola

Savin, Andreas

机构：

[1] Univ Stuttgart, Inst Theoret Chem, D-70550 Stuttgart, Germany

[2] Univ Toulouse 3, UMR 5626 CNRS, Phys Quant Lab, F-31062 Toulouse 04, France

[3] Univ Paris 06, CNRS UMR7616, Chim Theor Lab, F-75252 Paris, France

来源：

CHEMICAL PHYSICS | 2006年 / 329卷 / 1-3期

关键词：

spin density functional; open-shell coupled cluster; short-range/long-range separation; Van der Waals systems;

D O I：

10.1016/j.chemphys.2006.05.020

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：

We extend our recently published short-range gradient-corrected density functional from the closed-shell to the open-shell case, combine it with long-range coupled-cluster methods (CCSD, CCSD(T)), and apply it to the weakly bound alkali-metal rare-gas dimers AmRg (Am = Li-Cs; Rg = Ne-Xe). The results are shown to be superior, with medium-size basis sets, to pure DFT and pure coupled-cluster calculations. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：276 / 282

页数：7

共 33 条

[1] van der Waals forces in density functional theory:: Perturbational long-range electron-interaction corrections -: art. no. 012510 [J].