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We present a simple and non-empirical method to determine optimal scalingcoefficients, within the (spin-component)-scaled MP2 approach, for calculatingintermolecular potential energies of noncovalently-interacting systems. Themethod is based on an observed proportionality between (spin-component) MP2 andCCSD(T) energies for a wide range of intermolecular distances and allows tocompute with high accuracy a large portion of the dissociation curve at thecost of a single CCSD(T) calculation. The accuracy of the present procedure isassessed for a series of noncovalently-interacting test systems: the obtainedresults reproduce CCSD(T) quality in all cases and definitely outperformconventional MP2, CCSD and SCS-MP2 results. The difficult case of the Berylliumdimer is also considered.

physical chemistry chemical physics/pccp. physical chemistry chemical physics

Simple non-empirical procedure for spin-component-scaled MP2 methods  applied to the calculation of dissociation energy curve of  noncovalently-interacting systems