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Now that you know how to perform an extended tight-binding calculation (xTB) on a non-periodic system, it is time to go more in-depth into the settings used for that calculation. After all, the results produced by the calculation should be accurate and reliable. Also, using the correct settings for the xTB Hamiltonian will play a crucial part during geometry optimizations, as this can improve convergence speed and results accuracy.
This tutorial explores the settings required to perform static calculations in DFTB+, mainly using extended tight-binding (xTB) methods such as GFN1-xTB and GFN2-xTB. The section starts with an overview of the files necessary to start a simulation, and then goes into all the possible options one can pick as of version 24.1 of DFTB+.
The tutorial is based on three sources of information: