Manual 2019 03 27

• 1 An Introduction to DFTB Parameterization
  • 1.1 DFTB
  • 1.2 Electronic Parameters
  • 1.3 Repulsive Potentials
  • 1.4 Scoring Function
  • 1.5 Genetic Algorithm
• 2 Overview and Installation of DFTBparaopt
  • 2.1 Overview
  • 2.2 Installation
• 3 Manual for REPOPT
  • 3.1 Required Inputs
    • 3.1.1 $system:
    • 3.1.2 $genetic_algorithm:
  • 3.2 Optional Inputs
    • 3.2.1 $element_types:
    • 3.2.2 $repulsive_potentials:
    • 3.2.3 $compounds:
    • 3.2.4 $definition_reactions:
    • 3.2.5 $reactions:
  • 3.3 Output
  • 3.4 Tips
• 4 Manual for EREPOPT
  • 4.1 Input
    • 4.1.1 $system:
    • 4.1.2 $genetic_algorithm:
    • 4.1.3 $element_type:
    • 4.1.4 $d3:
    • 4.1.5 $vorbes:
  • 4.2 Output
  • 4.3 Tips
• 5 Utility Tools
  • 5.1 Convert repopt-output to skf-files
  • 5.2 Plot Repulsive Potentials
• 6 Tutorials
• Index