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).