Arkane User’s Guide

• 1. Introduction
  • 1.1. License
• 2. Installation
  • 2.1. Installing Arkane
  • 2.2. Installing Q2DTor
• 3. Creating Input Files
  • 3.1. Syntax
  • 3.2. Model Chemistry
  • 3.3. Frequency Scale Factor
  • 3.4. Species
  • 3.5. Transition State
  • 3.6. Reaction
  • 3.7. Thermodynamics
  • 3.8. High Pressure Limit Kinetics
  • 3.9. Pressure Dependent Network Specification
  • 3.10. Pressure Dependent Rate Calculation
  • 3.11. Atom Energy Fitting
  • 3.12. Bond Additivity Correction Fitting
  • 3.13. Examples
  • 3.14. Troubleshooting and FAQs
  • 3.15. Arkane User Checklist
• 4. Creating Input Files for Automated Pressure Dependent Network Exploration
  • 4.1. Syntax
  • 4.2. Network Exploration
  • 4.3. Network Reduction
• 5. Running Arkane
  • 5.1. Drawing Potential Energy Surface
  • 5.2. Log Verbosity
  • 5.3. Suppressing plot creation
  • 5.4. Help
• 6. Parsing Output Files
  • 6.1. Thermodynamic and High-pressure Limit Kinetics Calculations
  • 6.2. Pressure-Dependent Calculations
  • 6.3. Chemkin Output File
  • 6.4. Log File
  • 6.5. Species Dictionary
• 7. Frequently Asked Questions
• 8. Credits
• 9. How to Cite

• Index

• Module Index

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