GUI Tutorials
Table of Contents
Introduction
Starting the GUI: start ADFjobs
GUI modules (for the ADF-GUI, BAND-GUI, COSMO-RS GUI, ReaxFF-GUI, and so on)
Keyboard shortcuts
ADF-GUI overview tutorials
Tutorial 1: Geometry optimization of ethanol
Tutorial 2: Building Molecules
Tutorial 3: Building Crystals and Slabs
Tutorial 4: Excitation energies of ethene
Tutorial 5: Vibrational frequencies of ethane
Advanced ADF-GUI tutorials
Tutorial 6: HCN Isomerization Reaction
Tutorial 7: TlH (thallium hydride) Spin-Orbit Coupling
Tutorial 8: Multi-Level principles: Regions, QUILD and QMMM
Tutorial 9: ADF Fragment Analysis
Tutorial 10: Basis Set Effects for NH3 (ammonia) Geometry
Tutorial 11: Caffeine Bader (AIM) analysis, Benzene NBO visualization and Occupations
Tutorial 12: Spin Coupling in Fe4S4 Cluster
BAND-GUI tutorials
Tutorial 1: with a grain of salt
Tutorial 2: a transition state search
Tutorial 3: a transition state search with a partial Hessian*
DFTB-GUI tutorials
Tutorial 1: DFTB charges, frequencies and dynamics (MD)
Tutorial 2: Periodic DFTB, Lattice Optimization, DOS, band structure and phonons
Tutorial 3: Proton affinities with third order DFTB (DFTB3)
MOPAC-GUI tutorial
Tutorial 1: Toluene charges, movies, frequencies and normal modes
ReaxFF-GUI tutorials
Tutorial 1: Burning methane
Tutorial 2: Water on an aluminum surface
COSMO-RS GUI Tutorials
Tutorial 1: COSMO result files
Tutorial 2: COSMO-RS overview: analysis
Tutorial 3: COSMO-RS overview: properties
Tutorial 4: Examples using the COSMO-RS database
Tutorial 5: pKa values
