A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers.

@article{Goll2005ASG,
  title={A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers.},
  author={Erich Goll and Hans-Joachim Werner and Hermann Stoll},
  journal={Physical chemistry chemical physics : PCCP},
  year={2005},
  volume={7 23},
  pages={
          3917-23
        }
}
A previously proposed scheme for coupling short-range (sr) density functionals with wavefunction-based long-range (lr) ab initio methods has been extended by (a) developing a new gradient-corrected sr functional of the Perdew-Burke-Ernzerhof (PBE) type and (b) introducing coupled-cluster (CC) approaches (CC with single and double excitations (CCSD), and with additional perturbative triples (CCSD(T))) at the ab initio side. The results show that mixing-in of lr-ab initio correlation helps to… CONTINUE READING
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