Basis set limit coupled cluster study of h-bonded systems and assessment of more approximate methods.

@article{Boese2007BasisSL,
  title={Basis set limit coupled cluster study of h-bonded systems and assessment of more approximate methods.},
  author={A. Daniel Boese and Jan M. L. Martin and Wim Klopper},
  journal={The journal of physical chemistry. A},
  year={2007},
  volume={111 43},
  pages={11122-33}
}
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… CONTINUE READING