CREST Release 3.0 Preview

CREST 3.0 Preview

• New input file reader
• Energy- and gradient-based interface for calculations
• Standalone ANCOPT implementation (RF optimizer with BFGS update step in approximate normal coordinates)
• Standalone MD and metadynamics module
• Standalone implementation of geometrical constraints
• New minimum energy crossing point (MECP) algorithm (see Examples/MECP Calaculations)
• Integration of the tblite API
• Integration of a GFN0-xTB API (see J. Phys. Chem. Lett. 2023, 14, 19, 4440–4448)
• Integration of the TOML-F parser

To try out new implementations of CREST 3, build the development version from source. Note, that development is done with intel (ifort/icc) compilers, so there might be some issues for GNU (gfortran/gcc) builds. The respective code can be found in the 3.0dev branch of the repository: