Tutorial 1: ADF-GUI overview: geometry optimization of ethanol
ADFjobs, ADFinput, ADFtail, ADFview, ADFlevels, ADFmovie, Bob.
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, ...
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
ADF Output: BOB
