DFTB Features

  • single point calculations
  • geometry optimizations
  • transition state searches
  • frequency calculations
  • molecular dynamics
  • Molecules as well as periodic systems can be handled ensuring a smooth link with full DFT codes ADF and BAND.
  • Three models within the DFTB framework are available:
    • standard DFTB,
    • SCC-DFTB (DFTB with self-consistent-charge correction), and
    • DFTB3 (SCC-DFTB with third-order correction).