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Accurate non-covalent interaction energies via an efficient MP2 scaling procedure

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arxiv 1507.03339 v1 pith:A4IL7QQT submitted 2015-07-13 physics.chem-ph cond-mat.mtrl-sci

classification physics.chem-phcond-mat.mtrl-sci
keywords energiesinteractionscalingccsdaccuratebasischemcoefficients
verification ladder T0 review T1 audit T2 compute T3 formal
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Using the observed proportionality of CCSD(T) and MP2 correlation interaction energies [I. Grabowski, E. Fabiano, F. Della Sala, Phys. Chem. Chem. Phys. 15, 15485 (2013)] we propose a simple scaling procedure to compute accurate interaction energies of non-covalent complexes. Our method makes use of MP2 and CCSD(T) correlation energies, computed in relatively small basis sets, and fitted scaling coefficients to yield interaction energies of almost complete basis set limit CCSD(T) quality. Thanks to the good transferability of the scaling coefficients involved in the calculations, good results can be easily obtained for different intermolecular distances.

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