What's Changed
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.
Features include:
- Major code refactoring
- 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 JCTC, 2022, 18 (10), 6370-6385.)
- 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, @paw61)
- Proper unit tests for the CMake build
- MSREACT mode (@gorges97)
- Implementation of X-HCFF (@zellerf)
- Effective Hessian calculator (@GereonFeldmann)
- and more ...
Read all about the new program version in the new open access article J. Chem. Phys. 2024, 160, 114110.
New Contributors
Full Changelog: v2.12...v3.0