A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz.

@article{Zhang2011AFD,
  title={A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz.},
  author={Igor Ying Zhang and Xin Xu and Yousung Jung and William A Goddard},
  journal={Proceedings of the National Academy of Sciences of the United States of America},
  year={2011},
  volume={108 50},
  pages={
          19896-900
        }
}
We develop and validate the XYGJ-OS functional, based on the adiabatic connection formalism and Görling-Levy perturbation theory to second order and using the opposite-spin (OS) ansatz combined with locality of electron correlation. XYGJ-OS with local implementation scales as N(3) with an overall accuracy of 1.28 kcal/mol for thermochemistry, bond dissociation energies, reaction barrier heights, and nonbonded interactions, comparable to that of 1.06 kcal/mol for the accurate coupled-cluster… CONTINUE READING

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