Overview

pyREX(Python Reaction Energy eXtension), is a free open-source implementation of reaction coordinate analysis techniques that interfaces with popular quantum chemistry software in order to streamline the process of investigating energetic/electronic properties along an intrinsic reaction coordinate. This code is currently under development within the Derricotte Research Group at Morehouse College in Atlanta, GA.

Contents:

• PYREX Motivation
  • Capabilities
• Getting Started
• Building a Coordinate
  • Intrinsic Reaction Coordinate
  • Surface Scans
• Activation Strain Model
  • General Theory
  • Example
• Reaction Force Analysis
  • General Theory
  • Example
• Reaction Fragility Spectrum
  • General Theory
  • Example
• Input Generator
  • Creating an IRC Input
  • Joining IRC Files
  • Generating Pyrex Input Files

Indices and tables

• Index
• Module Index
• Search Page