DFTB+ school in Daresbury

This pages contain the resources for hands-on session at the DFTB+ school in Daresbury on the extended tight binding Hamiltonian.

• Tutorial
  • Extended tight binding
    • Calculation setup
    • Using parameter files
    • Summary
    • Literature
  • Conformational ensembles
    • Setting up CREST
    • Environment effects on side-chains
    • Summary
    • Literature
  • Solvation effects
    • Partition coefficients
    • Summary
    • Literature
  • Reaction path search
    • Setting up GSM
    • Cycloalkane inversion
    • Diels-Alder reaction
    • Claisen rearrangement reaction
    • Transition metal reactions
    • Summary
    • Literature
• External references
  • xTB Hamiltonian
  • CREST documentation