User’s manual

Getting Started

• Installation
• Running

Input Files

• Input Structure
• run.dat
  • Input Section
  • Chemistry Sections
  • Task Sections
  • Comments
• theory.dat
• models.dat
• species.csv
• species.dat
• mechanism.dat
  • Commenting
• Auxiliary Input Files
  • XYZ Geometry Files
  • Active-Space Template Files
• Examples
  • Simple Example
  • Complex Example
• Run Glossary
  • Glossary of Input Keywords
  • Glossary of SPC/PES Keywords
  • Glossary of Task Keywords
  • Detailed Description of Task Keywords