Semiempirical hybrid density functional with perturbative second-order correlation.

  title={Semiempirical hybrid density functional with perturbative second-order correlation.},
  author={Stefan Grimme},
  journal={The Journal of chemical physics},
  volume={124 3},
  • S. Grimme
  • Published 18 January 2006
  • Chemistry
  • The Journal of chemical physics
A new hybrid density functional for general chemistry applications is proposed. It is based on a mixing of standard generalized gradient approximations (GGAs) for exchange by Becke (B) and for correlation by Lee, Yang, and Parr (LYP) with Hartree-Fock (HF) exchange and a perturbative second-order correlation part (PT2) that is obtained from the Kohn-Sham (GGA) orbitals and eigenvalues. This virtual orbital-dependent functional contains only two global parameters that describe the mixture of HF… 

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