Abstract
In density functional theory (DFT), many methods have been developed to accurately capture the dispersion interactions in weakly-bound systems. The focus, however, has been mainly on complexes at equilibrium geometries. The purpose of this study is to assess the performance of the functional PW86 + PBE + XDM on van der Waals (vdW) complexes at non-equilibrium geometries. The well balanced S66x8 database published by Hobza’s group is used. This database includes 66 complexes at eight different separations ranging from 10% compression to 200% stretching with respect to the equilibrium geometries. The overall root mean square percent error (RMSPE) on this database using aug-cc-pVTZ is 14.58%.
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