Introduction¶
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 and ORCA are supported as backend programs.
License and Copyright Information¶
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.
Installation and Usage¶
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.
How to Cite¶
When publishing results obtained with ReaDuct, please cite the corresponding release as archived on Zenodo. The specific Zenodo reference is given separately with each 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.
Support and Contact¶
In case you should encounter problems or bugs, please write a short message to scine@phys.chem.ethz.ch.
User Manual¶
The user manual(s) are available for download as PDF files. Download PDF for version: