ACE reaction: Generating Reaction Networks

Note

This is an alpha release of AMS ACErxn. It is mostly feature complete, but some APIs might still change in the future. Of course it might also contain some bugs. If you are interested in trying ACErxn, feel free to get in touch with us at support@scm.com. We are happy to get you started and appreciate all kinds of feedback on ACErnx

Table of contents

• 1. ACErxn
  • 1.1. Python library for reaction network generation
  • 1.2. Simple example
• 2. General Output
  • 2.1. The ACErxn Network
  • 2.2. Standard Output
  • 2.3. Additional Files
  • 2.4. Geometry Optimization Output
• 3. Python Library
  • 3.1. Molecule information
  • 3.2. Settings ACErxn
  • 3.3. Settings AMS
  • 3.4. Setting up and Running the Job
  • 3.5. Components
• 4. Command Line Tool
  • 4.1. System information
  • 4.2. Settings information
  • 4.3. Engine information
  • 4.4. Summary
• 5. ACErxn Settings
  • 5.1. Common Keywords
  • 5.2. Summary of all keywords