Abstract
Chemical Physics Letters, Elsevier, 2012,
10.1016/j.cplett.2012.08.073 Selecting excitations in localized orbitals to calculate long-range
correlation contributions to range-separated density-functional theory can
reduce the overall computational effort significantly. Beyond simple selection
schemes of excited determinants, the dispersion-only approximation, which
avoids counterpoise-corrected monomer calculations, is shown to be particularly
interesting in this context, which we apply to the random-phase approximation.
The approach has been tested on dimers of formamide, water, methane and
benzene.