xtb

The xTB molecular optimization tool, based on the Semiempirical Tight Binding method (GFNn-xTB), is implemented in the xtb (extended tight binding) program package. This tool handles molecular .XYZ input format and provides various levels of optimization to suit different computational needs. The xTB method offers an efficient approach for molecular structure optimization, making it valuable for large-scale quantum chemical simulations.