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

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. 2006 Elsevier B.V. All rights reserved. PACS: 31.15. p; 31.15.Ar; 31.15.Dv; 31.15.Ew