DFT Functionals Double Hybrid

  • Many DFT functionals have been added to Gaussian since the initial release of G16, including APFD, functionals from the Truhlar group (most recently MN15 and MN15L) and PW6B95 & PW6B95D3.
  • Additional double-hybrid methods: DSDPBEP86, PBE0DH, PBEQIDH.
  • Emperical dispersion is available for a variety of functionals lacking it, using the schemes of Grimme (GD2, GD3, GD3BJ) and others.
  • The PM7 semi-emperical method is available, both with modifications for continuous potential energy surfaces and in the original formulation.