A coupled cluster approach with a hybrid treatment of connected triple excitations: implementation and applications for open-shell systems.

@article{Shen2010ACC,
  title={A coupled cluster approach with a hybrid treatment of connected triple excitations: implementation and applications for open-shell systems.},
  author={Jun Shen and Zhuangfei Kou and Enhua Xu and Shuhua Li},
  journal={The Journal of chemical physics},
  year={2010},
  volume={133 23},
  pages={234106}
}
An implementation of the coupled cluster (CC) singles, doubles, and a hybrid treatment of connected triples [denoted as CCSD(T)-h], based on the unrestricted Hartree-Fock (UHF) reference, is presented. Based on the spin-integrated formulation, we have developed a computer program to achieve the automatic derivation and implementation of the CCSD(T)-h approach. The CCSD(T)-h approach computationally scales as the seventh power of the system size, and is affordable for many medium-sized systems… CONTINUE READING

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