S12g and S12h functionals

M. Swart
"A new family of hybrid density functionals"
Chem. Phys. Lett. 2013, 580, 166-171 [abstract]

Redesigned version of the SSB-D functional (S12g, the GGA version), together with its hybrid counterpart (S12h, the hybrid version) containing 25% HF-exchange; in both cases containing Grimme's D3 dispersion

SSB-D functional

M. Swart, M. Solà and F.M. Bickelhaupt
"A new all-round DFT functional based on spin states and SN2 barriers"
J. Chem. Phys. 2009, 131, 094103: [abstract]

Copyright (2009) American Institute of Physics.
This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The article appeared in J. Chem. Phys. 2009, 131, 094103 and can be found at this page at the AIP website.

Construction of the functional

Relevant (previous) publications that led to the construction of the SSB-D functional can be found on this page.

SSB-D enhancement factor

SSB-D is only a small correction to the non-empirical PBEx exchange functional, with differences of less than 10% in the parameters.

Source code SSB-D

There are two main routines, one for the "exchange" part and for the correlation part. The "exchange" part includes the KT-gradient correction formula, which is strictly speaking not an exchange functional.
The Grimme dispersion correction is not given explicitly here, this depends on the program how to add it. It should be added with a s6 factor of 0.847455, and a scale for the radii of 1.1.

The code has been prepared for use within ADF:

  • the sPBE correlation, i.e. simplified PBE correlation: [code]
  • the "exchange" part, SSB + KT formulas: [code]
  • Note: these routines only give the non-LDA part !!!