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- 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).