Table of Contents
ADF GUI TutorialIntroduction
ADF GUI modules
ADF installation
Automatic bug-reports
ADFinput tutorial
Step 1: Start ADFinput
Make a directory for the tutorial
Start ADFinput
Step 2: Create your molecule
Create a molecule
Select the C-tool
Create the first carbon atom
Create the second carbon atom
Finish the C-tool mode
Add the hydrogens
Viewing the molecule
Rotate the molecule
Zoom the molecule
Translate the molecule
High quality image
Pre-optimize geometry
Geometry information
Bond length
Bond angle
Dihedral angle
Changing the molecule
Rotate such that you look along the C-C axis
Select the top CH3 group
Rotate the selection
Back to Staggered Geometry
Making ethanol out of ethane
Step 3: Select calculation options
Template
Title
Task
Basis set
Integration
XC functional
Step 4: Run your calculation
Save your input and create job script
Run your calculation
Step 5: Results of your calculation
Logfile
Output
DOS (density of states)
Geometry changes
Electron density
ADFview tutorial
Starting ADFview
Play around with the color range
Rotate the image
Zoom the image
Translate the image
Remove electrostatic potential coloring
View an orbital
View a difference field
View the positive or negative part of a difference field
View a MIP grayscale image of the density
View MIP color image
Save picture to file
ADFspectra tutorial
Part 1: IR spectrum
Create an optimized water molecule
Perform a frequency calculation
View IR spectrum
View normal modes
Part 2: excitation spectrum
Calculate the excitation data
Show the excitation spectrum
Show details of excitations
