ASE FileIOCalculator child class for the xTB code of Grimme and coworkers.
The code in this repository was used, coupled with the GFN0-xTB Hamiltonian in the work described in:
- Veronika Jurásková, Frederic Célerse, Ruben Laplaza, Clemence Corminboeuf; Assessing the persistence of chalcogen bonds in solution with neural network potentials. J. Chem. Phys. 21 April 2022; 156 (15): 154112. https://doi.org/10.1063/5.0085153
ASE (Atomic Simulation Environment) can be found in:
The underlying xTB code can be found in:
The calculator requires ASE, a working xTB install and the environment variable $XTBHOME to be set.
It also has explicit dependencies on numpy and subprocess.