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.
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