The venerable S22 test set, and similar collections of van der Waals dimers, have been enormously helpful in the validation and parameterization of many quantum chemical methods.  However, advances in coupled-cluster algorithms and computer power mean that much larger test sets and higher-quality interaction energies are now within reach.  The talk will provide an overview of recent work to define the new state-of-the-art in benchmark computations for non-covalent interactions.  Recent test sets from our group will be introduced, and work on a new, much larger database of protein interactions pursued in collaboration with the group of Kenneth Merz will be previewed.  These high-level computations, and their energy component analysis via symmetry-adapted perturbation theory, will be used to highlight a challenge to standard force field models: the charge penetration contribution to electrostatics.

Next generation of benchmarks for non-covalent interactions, and challenges from charge penetration effects

245th National Meeting (2013)

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