Amsterdam Modeling Suite workshop: basic exercises

GUI overview tutorials

• Getting started: Geometry optimization of ethanol
• Building Molecules
• Building Crystals and Slabs
• Easy exercises from Marcel Swart’s ADF workshops: building molecules, MOs, IR, etc.

Spectroscopy tutorials

• Excitation energies and UV/Vis spectrum of ethene
• Vibrational frequencies and IR spectrum of ethane

DFTB tutorials

• DFTB charges, frequencies and dynamics (MD)
• Periodic DFTB, Lattice Optimization, DOS, band structure and phonons
• Proton affinities with third order DFTB (DFTB3)
• UV/Vis spectrum of Ir(ppy)3

MOPAC tutorial

ReaxFF tutorials

• Burning methane: analyzing reaction networks
• Water on an aluminum surface
• Molecule gun: Bouncing buckyball
  • Try to set up water deposition on the above Al surface yourself