User Guide and Tutorials

These tutorials stem from the original FLOSIC Documentation and Tutorials document, but have been expanded and enhanced upon.

• Quick start
• Tutorial 1: Molecular geometry optimization at the DFT level
  • Setting Up Input Structure
  • Running the Calculation
• Tutorial 2: a FLOSIC calculation for H2
  • Setting Up Input Structure
  • FLOSIC Calculation: The FRMORB File
  • Running the FLOSIC Calculation
    • Understanding the SUMMARY file
    • Other Important Output files to keep in mind
  • How to Further Optimize FODs
• Tutorial 3: FOD optimization of a water molecule
  • Setting Up Input Structure and Input Parameters
  • Creating FODs for a FLOSIC Calculation
• Plotting density of states using NRLMOL
  • Introduction
  • Setup
  • Results
  • Membership files
  • Plotting
  • Gnuplot usage
  • Bibliography