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Introduction

The DFTB program is orders of magnitude faster than DFT, but 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.

The ADF package contains an implementation of the DFTB method. It can be used as a stand-alone program, or as a pre-optimizer with the ADF-GUI.

To use DFTB you need parameter files. These are not included with the ADF package, you will need to download them yourself.

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