Published July 2, 2020 | Version 0.1.0
Software Open

RMeli/irc

Creators

  • 1. University of Oxford
  • 2. University of Bristol

Contributors

  • 1. ETH Zürich

Description

IRC is a modern C++ library for the determination of internal redundant coordinates (and transformation to and from Cartesian coordinates) for geometry optimization of molecules. The aim of this library is to provide an easy-to-use, flexible and portable implementation of internal redundant coordinates for modern electronic structure codes.

Files

RMeli/irc-0.1.0.zip

Files (196.4 kB)

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Additional details

Related works

Is supplement to
https://github.com/RMeli/irc/tree/0.1.0 (URL)