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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

  • Search Page

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