SCINE ReaDuct is a command-line tool that allows to carry out
- single point calculations,
- Hessian calculations,
- structure optimizations,
- transition state searches,
- intrinsic reaction coordinate (IRC) calculations, and
- artificial force induced reaction (AFIR) calculations.
For these calculations, it relies on a backend program to provide the necessary quantum chemical properties (such as nuclear gradients). Currently, SCINE Sparrow ORCA, and Gaussian are supported as backend programs.
ReaDuct is distributed under the BSD 3-clause "New" or "Revised" License.
For more license and copyright information, see the file LICENSE.txt in the
repository.
For instructions on how to install and use ReaDuct as well as for a detailed
documentation of the entire functionality of ReaDuct, please consult the user
manual found in the manual directory in in the repository.
Alternatively the manual can also be found on the official GitHub website,
on the SCINE website and in the hosted documentation.
When publishing results obtained with ReaDuct, please cite the corresponding release as archived on Zenodo (DOI 10.5281/zenodo.3244107; please use the DOI of the respective release).
In addition, we kindly request you to cite the following article when using ReaDuct:
A. C. Vaucher, M. Reiher, "Minimum Energy Paths and Transition States by Curve Optimization", J. Chem. Theory Comput., 2018, 16, 3091.
In case you should encounter problems or bugs, please write a short message to scine@phys.chem.ethz.ch.