readuct

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 ORCA, and Gaussian are supported as backend programs.

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 (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.

User Manual

The user manual(s) are available for download as PDF files. Download PDF for version: