Author/Authors :
Karalti، نويسنده , , Ozan and Su، نويسنده , , Xiaoge and Al-Saidi، نويسنده , , Wissam A. and Jordan، نويسنده , , Kenneth D.، نويسنده ,
Abstract :
We present a two-channel dispersion-corrected atom-centered potential (DCACP) method for correcting BLYP and PBE density functionals for long-range dispersion. The approach, designated DCACP2, is tested on the S22X5 test set and on isomers of the water hexamer. The DCACP2 method provides a significantly improved description of the interaction energies at distances beyond Req than does the single-channel DCACP procedure.
