Contents

• Contents
• About the tutorial
• Setup Your Environment
• Make the Input Files
  • Control File
  • Structure File
• Run a Basic Calculation
  • First Attempt
  • Ironing out some Errors
  • Monitor the Output
  • Try Again
• Optimize the Geometry
  • First Attempt
  • Getting Closer
  • Visualize the Structure
• Analyze the Output
  • Density of States
  • Wavefunction
• Find a Transition State