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
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