The newest and most accurate functionals are continuously being implemented in ADF. In ADF2012 analytical gradients can be calculated with LDA, GGA, dispersion corrections, hybrid functionals (e.g. B3LYP), meta-GGA's (M06-L, TPSS), and meta-hybrids (M06, M06-2X, M06-HF, TPSSh). Analytical frequencies have been implemented for selected GGA's. The energy of the converged density is evaluated simultaneously with many modern (meta-)GGA and hybrid exchange-correlation (XC) energy functionals. For reliable property calculations, model XC potentials with correct asymptotic behavior, such as SAOP and GRAC, are also available in ADF.
Below is a sample of the extensive list of exchange-correlation functionals in ADF. A complete list of the current functionals can be found in the ADF documentation.
BAND offers analytic gradients for many GGAs and metaGGAs, as well as D3(-BJ) dispersion corrections. A complete list of the current functionals can be found in the BAND documentation. Additionally, BAND has a few specialized functionals available:
ADF User Documentation: XC density functionals,
ADF-GUI: model Hamiltonians
BAND User Documentation: XC density functionals
Examples: special exchange-correlation functionals