# Semiempirical hybrid density functional with perturbative second-order correlation.

@article{Grimme2006SemiempiricalHD, title={Semiempirical hybrid density functional with perturbative second-order correlation.}, author={Stefan Grimme}, journal={The Journal of chemical physics}, year={2006}, volume={124 3}, pages={ 034108 } }

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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