A critical note on density functional theory studies on rare-gas dimers

van Mourik, Tanja; Gdanitz, Robert J.
June 2002
Journal of Chemical Physics;6/8/2002, Vol. 116 Issue 22, p9620
Academic Journal
In recent literature, some authors claim to have successfully applied density functional theory (DFT) methods to the attractive interaction between rare-gas atoms. In this note, we make a critical survey of these works and come to the conclusion that, in contrast to the claims made, state-of-the-art DFT methods are incapable of accounting for dispersion effects in a quantitative way.


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