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
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