Tutorials

This section contains tutorials with step by step instructions for using tblite and is meant for beginners not yet familiar with the command line interace.

Note

This section is currently under constructions more tutorials will be added in the future.

• Single point calculations
  • Calculating with the standalone
    • Energy evaluation with different methods
    • Calculating derivatives
• Running Calculations from Python
  • Installing the Package
  • First calculation
  • HOMO-LUMO gap
  • Computing ionization potential
  • Fukui indices from partial charges
  • Localizing frontier orbitals
  • Summary
  • Literature
• Geometry optimizations in Python
  • Installing the package
  • First steps
  • Full optimization loop
  • Visualization
  • Summary
• Parameter optimization
  • Setting up a fit
• Running tblite in parallel
  • Parallelisation using the python API