Explicitly correlated connected triple excitations in coupled-cluster theory.

@article{Khn2009ExplicitlyCC,
  title={Explicitly correlated connected triple excitations in coupled-cluster theory.},
  author={Andreas K{\"o}hn},
  journal={The Journal of chemical physics},
  year={2009},
  volume={130 13},
  pages={131101}
}
A way to incorporate explicit electron correlation into connected triple excitations in coupled-cluster theory is proposed. The new ansatz is applied to the coupled-cluster singles and doubles model with noniterative triple excitations [CCSD(T)] and does not introduce any further sets of equations to be solved. A first implementation using automated generation and string-based evaluation of the explicit expressions is reported. The results demonstrate that the ansatz significantly enhances the… CONTINUE READING

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