ASE uses the L-BFGS method as its internal optimization method of choice, while wrappers are used for the Berny optimizer from the PyBerny implementation and for the Sella optimizer. The actual geometry optimization method as well as the delocalized coordinates, screening functions, etc. are generated either directly or through PyBerny or Sella by the ASE program, which functions as a wrapper around the QUICK program with a file-based interface in the same manner as GeomeTRIC. The ASE program generates all of the QUICK input files and then runs QUICK to obtain the energy and gradient. The working scheme of ASE with QUICK is depicted in Figure . than 0.0018 Å per coordinate. These geometry convergence criteria have been commonly