Contents 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 NH
3
(ammonia) Geometry
.. Tutorial 11: Caffeine Bader (AIM) analysis, Benzene NBO visualization and Occupations
.. Tutorial 12: Spin Coupling in Fe
4
S
4
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: p
K
a
values
Tutorial 2: COSMO-RS overview: analysis
Step 1: Copy COSMO result Files
Step 2: Start ADFcrs
Step 3: Add Compounds
Step 4: Set pure compound parameters
Step 5: Set the COSMO-RS parameters
Step 6: COSMO-RS or COSMO-SAC
Step 7: Visualize the COSMO surface: ADFview
Step 8: Analysis: The sigma profile
Step 9: Analysis: The sigma potential
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