This tutorial will walk through the main features currently provided by the DFTB engine, using the GUI. DFTB achieves evaluation accuracy at a much lower computational cost than DFT, making it suitable for molecular dynamics evaluations, even on large systems.
We will walk through three different steps in this tutorial. The first step aims at pre-optimizing a simple molecule with DFTB. The second step will evaluate IR frequencies, spectrum and vibrational modes. Finally, the third and last step will perform a simple molecular dynamics evaluation.Step 1: DFTB: Pre-optimization and Charges