Selected configuration interaction dressed by perturbation.

@article{Garniron2018SelectedCI,
  title={Selected configuration interaction dressed by perturbation.},
  author={Yann Garniron and Anthony Scemama and Emmanuel Giner and Michel Caffarel and Pierre-François Loos},
  journal={The Journal of chemical physics},
  year={2018},
  volume={149 6},
  pages={
          064103
        }
}
  • Yann Garniron, Anthony Scemama, +2 authors Pierre-François Loos
  • Published 2018
  • Chemistry, Physics, Medicine
  • The Journal of chemical physics
  • Selected configuration interaction (sCI) methods including second-order perturbative corrections provide near full CI (FCI) quality energies with only a small fraction of the determinants of the FCI space. Here, we introduce both a state-specific and a multi-state sCI method based on the configuration interaction using a perturbative selection made iteratively (CIPSI) algorithm. The present method revises the reference (internal) space under the effect of its interaction with the outer space… CONTINUE READING

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