Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy.

@article{Dubeck2014QuantumMC,
  title={Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy.},
  author={M. Dubeck{\'y} and R. Derian and P. Jure{\vc}ka and L. Mitas and P. Hobza and M. Otyepka},
  journal={Physical chemistry chemical physics : PCCP},
  year={2014},
  volume={16 38},
  pages={
          20915-23
        }
}
Reliable theoretical prediction of noncovalent interaction energies, which are important e.g. in drug-design and hydrogen-storage applications, is one of the longstanding challenges of contemporary quantum chemistry. In this respect, the fixed-node diffusion Monte Carlo (FN-DMC) method is a promising alternative to the commonly used "gold standard" coupled-cluster CCSD(T)/CBS method due to its benchmark accuracy and favourable scaling, in contrast to other correlated wave function approaches… Expand
Extensions and applications of the A24 data set of accurate interaction energies.
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