Tutorial 1: Geometry optimization of ethanol

This tutorial will help you to:

• create a simple molecule
• view the molecule from all sides and save a picture
• make a couple of changes to the molecule with different tools
• set up your ADF calculation
• perform the actual ADF calculation
• visualize some results: energy levels, geometry, electron density, orbitals, ...

Step 1: Preparations
Start ADFjobs
Make a directory for the tutorial
Start ADFinput
Undo
Step 2: Create your molecule
Create a molecule
Viewing the molecule
Molecular conformation
Getting and setting geometry parameters
Extending and changing your molecule
Step 3: Select calculation options
Preset
Title
XC functional
Basis set
Integration
Other input options
Step 4: Run your calculation
Save your input and create a job script
Run your calculation
Step 5: Results of your calculation
Logfile: ADFtail
Files
Geometry changes: ADFmovie
Orbital energy levels: ADFlevels
Electron density, potential and orbitals: ADFview
Browsing the Output: ADFoutput

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