A basis-set error correction based on density-functional theory for strongly correlated molecular systems.

@article{Giner2020ABE,
  title={A basis-set error correction based on density-functional theory for strongly correlated molecular systems.},
  author={Emmanuel Giner and Anthony Scemama and Pierre-Franccois Loos and Julien Toulouse},
  journal={The Journal of chemical physics},
  year={2020},
  volume={152 17},
  pages={
          174104
        }
}
  • Emmanuel Giner, Anthony Scemama, +1 author Julien Toulouse
  • Published 2020
  • Chemistry, Physics, Medicine
  • The Journal of chemical physics
  • We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies on a mapping between wave-function calculations in a finite basis set and range-separated DFT (RSDFT) through the definition of an effective non-divergent interaction corresponding to the electron-electron Coulomb interaction projected in the finite basis set… CONTINUE READING

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