CREST Release 3.0

CREST 3.0

CREST 3.0 is a major overhaul of the previous code versions. A large part of the original source code was rewritten to implement calculators, optimization, and molecular dynamics routines directly, rather than relying only on the xtb program as a subprocess. Consequently, there are performance improvements and a significant reduction of I/O operations. Read all about the new program version in the new open access article J. Chem. Phys. 2024, 160, 114110.

Download the program here

Features include:

• 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 submodule
• Integration of a GFN0-xTB submodule (see J. Phys. Chem. Lett. 2023, 14, 19, 4440–4448)
• Integration of the TOML-F parser
• Integration of a GFN-FF submodule
• Implementation of a multi-layered multi-center ONIOM calculator (see J. Phys. Chem. B 2024, 128, 13, 3145–3156)
• Proper unit tests for the CMake build