scine-readuct 5.1.0

Open source quantum chemistry library

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, XTB, CP2K, Gaussian, ORCA, Serenity, 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 and on the SCINE website.

How to Cite

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.

Support and Contact

In case you should encounter problems or bugs, please write a short message to [e-mail].

Third-Party Libraries Used

SCINE ReaDuct makes use of the following third-party libraries:

• Boost

• Cereal

• Eigen

• IRC

• Google Test

• pybind11

• yaml-cpp