ReaDuct

Philosophy of SCINE ReaDuct

The SCINE project requires stable algorithms for the refinement of elementary-reaction paths and associated transition-state structures. The SCINE ReaDuct module was designed to serve this purpose and can be driven from SCINE Chemoton. However, as with all SCINE modules it is a stand-alone program that can drive standard quantum chemical software.

Technical Details

SCINE ReaDuct is a command-line tool that allows to carry out structure optimizations, transition state searches and intrinsic reaction coordinate (IRC) calculations among other things. For these calculations, it relies on a backend program to provide the necessary quantum chemical properties (such as nuclear gradients). SCINE Sparrow, ORCA, Gaussian, and Turbomole are among the supported backend programs.

Current Features

• Command-line interface for execution on high-performance-computing facilities
• Direct application of semiempirical methods implemented in SCINE Sparrow
• Interfaces to ORCA, Gaussian, Turbomole, CP2K, xtb, Serenity

Download

SCINE ReaDuct is distributed as an open source code. Visit our GitHub page to download it.

Documentation

See the manual for introductory examples and a detailed documentation of the functionality of SCINE ReaDuct. Documentation of the library API is available separately for the C++ library and its Python bindings module.

Support

Despite intense testing of the program, questions may arise with respect to the usage of SCINE ReaDuct. Do not hesitate to contact the developers via scine@phys.chem.ethz.ch in case of any questions and suggestions.

References

• Primary reference for ReaDuct 6.0.0:
  M. Bensberg, C. Brunken, K.-S. Csizi, S. A. Grimmel, S. Gugler, J.-G. Sobez, M. Steiner, P. L. Türtscher, J. P. Unsleber, A. C. Vaucher, T. Weymuth, M. Reiher, "qcscine/readuct: Release 6.0.0 (Version 6.0.0)", Zenodo, 2024. DOI
• Description of the ReaDuct algorithm:
  A. C. Vaucher, M. Reiher, "Minimum Energy Paths and Transition States by Curve Optimization", J. Chem. Theory Comput., 2018, 14, 3091. DOI
• More information about B-Splines:
  M. A. Heuer, A. C. Vaucher, M. P. Haag, M. Reiher, "Integrated Reaction Path Processing from Sampled Structure Sequences", J. Chem. Theory Comput., 2018, 14, 2052. DOI