Contents ADF-GUI Tutorial
Table of Contents
Introduction
.. ADF-GUI modules
.. ADF installation
ADF-GUI overview tutorials
.. Tutorial 1: Geometry optimization of ethanol
.. Tutorial 2: Excitation energies of ethene
.. Tutorial 3: Vibrational frequencies of ethane
Advanced ADF-GUI tutorials
.. Tutorial 4: Structure Building
.. Tutorial 5: HCN Isomerization Reaction
.. Tutorial 6: TlH (thallium hydride) Spin-Orbit Coupling
.. Tutorial 7: QM/MM using PDB file
.. Tutorial 8: ADF Fragment Analysis
New features in the ADF-GUI 2008
.. Tutorial 9: Basis Set Effects for NH
3
(ammonia) Geometry
.. Tutorial 10: DFTB charges, Bader analysis, NBOs, and Occupations
Step 2: Create your molecule
Create a molecule
Create the first carbon atom
Create the second carbon atom
Create the oxygen atom
Add the hydrogens
Pre-optimize the geometry
Viewing the molecule
Rotate, translate, or zoom
Atom colors
Revert to default view options
Save picture
Molecular conformation
Rotate such that you look along the C-C axis
Select the top CH3 group
Rotate the selection
Back to Staggered Geometry
Getting and setting geometry parameters
Bond length
Bond angle
Dihedral angle
Coordinates
Extending and changing your molecule
Delete an atom
Change the type of an atom
Change the bond type of an existing bond
Add new (bonded) atoms
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