Contents

• List of Tables
• List of Figures
• Getting Acquainted
  • The Game of the Name
  • How to Avoid Reading this Manual
  • How to Read this Manual
  • How to Use deMon2k
  
  
• Getting Started
  • Before Installing deMon2k
  • How to Install deMon2k
  • How to Compile or Re-compile deMon2k
  • How to Change the Compiler
  • The Database File
  • How to Run deMon2k
  
  
• Carrying On
  • Parameters
  • Files
  • Input Syntax
  • Job Restart
  
  
• Keywords
  • Molecular Geometry Input
  • Methodology Selection
  • Atom Specific Input
  • Electronic State Control
  • SCF Control and Stabilization
  • Optimization, Interpolation, and Transition State Search
  • Born-Oppenheimer Molecular Dynamics
  • Molecular Property Control
  • Electronic Structure Analysis
  • Visualization and Topological Analysis
  • Performance and Accuracy Settings
  • Miscellaneous Keywords
  
  
• Automatic Generation of Auxiliary Functions
• Test Set for deMon2k Installation
• MHM Program for deMon2k Trajectory Files
• Bibliography