Basis Set Limit Coupled Cluster Study of H-Bonded Systems and Assessment of More Approximate Methods

Hydrogen bonds are of utmost importance in both chemistry and biology. As the applicability of density
functional theory and ab initio methods extends to ever larger systems and to liquids, an accurate description
of such interactions is desirable. However, reference data are often lacking, and ab initio calculations are
only possible and done in very small basis sets. Here, we present high level [CCSD(T)] ab initio reference
calculations at the basis set limit on a large set of hydrogen-bonded systems and assess the accuracy of
second-order perturbation theory (MP2). The possibilities of using basis set extrapolations for geometries
and dissociation energies are discussed as well as the results of R12 methods and density functional and local
correlation methods.