xTB
A semi-empirical quantum chemical program suite developed by the Grimme group. It performs fast and accurate calculations of structures, energies, and properties using the GFN-xTB family of methods for large molecular systems.
Features
- Methods: GFN0-xTB, GFN1-xTB, GFN2-xTB
- Speed: 1000x faster than DFT
- Applications: conformers, reactions, MD
- Properties: energies, gradients, Hessians
Citation
Bannwarth, C. et al. GFN2-xTB - An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method. J. Chem. Theory Comput. 15, 1652-1671 (2019). DOI:10.1021/acs.jctc.8b01176