Convergence of the Interaction Energies in Noncovalent Complexes in the Coupled-Cluster Methods Up to Full Configuration Interaction.

@article{imov2013ConvergenceOT,
  title={Convergence of the Interaction Energies in Noncovalent Complexes in the Coupled-Cluster Methods Up to Full Configuration Interaction.},
  author={Lucia {\vS}imov{\'a} and Jan Řez{\'a}{\vc} and Pavel Hobza},
  journal={Journal of chemical theory and computation},
  year={2013},
  volume={9 8},
  pages={3420-8}
}
The CCSD(T) method stands out among various coupled-cluster (CC) approximations as the "golden standard" in computational chemistry and is widely and successfully used in the realm of covalent and noncovalent interactions. The CCSD(T) method provides reliable interaction energies, but their surprising accuracy is believed to arise partially from an error… CONTINUE READING