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DFTB

The Self-Consistent Charge Density-Functional Tight-Binding (SCC-DFTB) method is implemented in ADF in a separate module. DFTB is a semi-empirical method based on DFT. It is much faster, although more approximate, than a normal DFT calculation. The DFTB program requires parameter files to be installed for all pair-wise combinations of atoms in a molecule. Unfortunately, parameters are not available for some elements, but calculations for many common molecules should be possible.

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