The B3LYP-LOC method accounts for non-dynamic correlation errors of the B3LYP functional through semi-empirical, a posteriori corrections. The LOC methodology has been applied to prediction of heats of formation, bond dissociation energies in small transition metal systems, improving transition state energies, and to describe the various aspects of the chemistry of transition metal complexes, particularly redox potentials and spin splittings. Recently, it has become clear that corrections for non-covalent interactions are also important if superior performance is to be achieved with B3LYP-LOC on larger structures. We here have combined B3LYP-LOC with an a posteriori correction coming from the recently developed functional, B3LYP-MM. The latter accounts for dispersion, hydrogen bond and cation-pi interactions following a parameterization based on over two thousand high quality post-SCF interaction energies. The combined B3LYP-LOC-MM method corrects for non-dynamic correlation errors and also captures effects of non-covalent interactions. Applications to predicting interaction energies, heats of formation and energies of transition states showcase the performance of B3LYP-LOC-MM versus that of other a posteriori-corrected DFT methods.

Non-covalent interactions and non-dynamic correlation: The new B3LYP-LOC-MM method accounts for both

245th National Meeting (2013)

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