Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5376811 | Chemical Physics | 2006 | 7 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Erich Goll, Hans-Joachim Werner, Hermann Stoll, Thierry Leininger, Paola Gori-Giorgi, Andreas Savin,