Open source quantum chemistry library
Project description
SCINE - ReaDuct
Introduction
SCINE ReaDuct is a command-line tool that allows you to carry out
- single point calculations,
- bond order calculations,
- Hessian calculations,
- structure optimizations,
- single-ended transition state searches,
- double-ended B-Spline transition state searches,
- intrinsic reaction coordinate (IRC) calculations,
- artificial force induced reaction (AFIR) calculations, and
- Newton trajectory scans searching for transition state guesses.
For these calculations, it relies on a backend program to provide the necessary quantum chemical properties (such as nuclear gradients). Currently, SCINE Sparrow, SCINE XTB, CP2K, Gaussian, ORCA, and Turbomole 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 <https://zenodo.org/record/3244107>
_ (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.
Support and Contact
In case you should encounter problems or bugs, please write a short message to scine@phys.chem.ethz.ch.
Third-Party Libraries Used
SCINE ReaDuct makes use of the following third-party libraries:
Boost <https://www.boost.org/>
_Cereal <https://uscilab.github.io/cereal/>
_Eigen <http://eigen.tuxfamily.org>
_IRC <https://github.com/rmeli/irc>
_Google Test <https://github.com/google/googletest>
_pybind11 <https://github.com/pybind/pybind11>
_yaml-cpp <https://github.com/jbeder/yaml-cpp>
_
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