Skip to content

A list of built-in DFT functionals

If not using Libxc functionals, the built-in DFT methods can be used by specifying the functional signature, e.g., method b3lyp1.

  • case
  • svwn
  • b3lyp1 (alias: b3lyp): with VWN-1-Rpa as the local correlation
  • b3lyp5: with VWN(V) as the local correlation, Vosko, Wilk and Nusair Can. J. Phys., 58, 1200(1980)
  • b3lyp3: with VWN(III)
  • b3lyp*: Reiher, Salomon, and Hess, Theo. Chem. Acc. v107 p48 (2001)
  • blyp
  • bhandhlyp
  • pbe: Perdew, Burke, and Ernzerhof, Phys. Rev. Lett. v77 p3865 (1996) and erratum: PRL v78 p1396 (1997)
  • revpbe: Zhang and Yang, Phys. Rev. Lett. v80 p890 (1998)
  • pbe0: Adamo and Barone, J. Chem. Phys. v110 p6158 (1999)
  • revpbe0: (RevPBE mods applied to pbe0, is there a reference for this?)
  • wpbe
  • wpbeh: Rohrdanz, Martins and Herbert, J. Chem. Phys. v130 p54112 (2009)
  • bop
  • mubop
  • camb3lyp: Yanai, Tew, and Handy, Chem. Phys. Lett. v393 p51 (2004)
  • b97
  • wb97
  • wb97x
  • wb97xd3