Contents
Table of Contents
Introduction
.. ADF-GUI modules
.. ADF installation
.. .. UNIX (such as Linux) users
.. .. Windows users
.. .. Macintosh users
ADF-GUI overview tutorials
.. Tutorial 1: Geometry optimization of ethanol
.. .. Step 1: Preparations
.. .. .. Start ADFjobs
.. .. .. Make a directory for the tutorial
.. .. .. Start ADFinput
.. .. .. Undo
.. .. 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
.. .. 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
.. Tutorial 2: Excitation energies of ethene
.. .. Step 1: Start ADFinput
.. .. Step 2: Create your ethene molecule
.. .. Step 3: Optimize the geometry
.. .. Step 4: Calculate the excitation energies
.. .. .. Select calculations options
.. .. .. Run the calculation
.. .. Step 5: Results of your calculation
.. .. .. Logfile: ADFtail
.. .. .. Energy levels: ADFlevels
.. .. .. Excitation spectrum: ADFspectra
.. .. .. Transition density: ADFview
.. .. .. ADF Output
.. .. .. Closing the ADF-GUI modules
.. Tutorial 3: Vibrational frequencies of ethane
.. .. Step 1: Start ADFinput
.. .. Step 2: Create your ethane molecule
.. .. Step 3: Optimize the geometry
.. .. Step 4: Calculate the vibrational frequencies of ethane
.. .. Step 5: Results of your calculation
.. .. .. Logfile: ADFtail
.. .. .. IR-spectrum (vibrational spectrum): ADFspectra and ADFmovie
Advanced ADF-GUI tutorials
.. Tutorial 4: Structure Building
.. .. Step 1: Start ADFinput
.. .. Step 2: Building an ethanol molecule
.. .. .. Add a methyl group to the methane
.. .. .. Add the hydroxyl group
.. .. .. Add another 'solvent' ethanol
.. .. Step 3: Building a peptide chain
.. .. Step 4: Metal complexes and ligands
.. .. .. Predefined Metal Complex Geometries
.. .. .. Bidentate Ligands
.. .. .. Modifying the Plane Angle
.. .. Step 5: Your own structures library
.. .. .. Defining your structures
.. .. .. Using dummy atoms
.. Tutorial 5: HCN Isomerization Reaction
.. .. Step 1: Prepare the HCN molecule
.. .. Step 2: Create a rough approximation for the transition state geometry
.. .. Step 3: Finding the transition state: prepare approximate Hessian
.. .. Step 4: Search for the transition state
.. .. Step 5: Calculating frequencies at the transition state
.. .. Step 6: Following the reaction coordinate
.. Tutorial 6: TlH (thallium hydride) Spin-Orbit Coupling
.. .. Step 1. Prepare molecule
.. .. Step 2. Set calculation options
.. .. Step 3: Run your calculation
.. .. Step 4. Results of the calculation
.. .. .. TlH energy diagram
.. .. .. Visualization of spinors
.. .. Step 5. Calculate the atomization energy including spin-orbit coupling
.. .. .. The Tl atom
.. .. .. The H atom
.. .. .. TlH atomization energy
.. Tutorial 7: QM/MM using PDB file
.. .. Step 1. Use the visualization options
.. .. Step 2. Set up the QM/MM model system
.. .. Step 3. Set up the calculation details
.. .. Step 4. Save and view the protein in solvent
.. .. Step 5. Perform a trivial QM/MM calculation on a small system
.. Tutorial 8: ADF Fragment Analysis
.. .. Step 1. Build Ni(CO)
4
.. .. Step 2. Define fragments
.. .. Step 3. Run the fragment analysis and view the results
.. .. Step 4. Build PtCl
4
H
2
2-
.. .. Step 5. Define fragments
.. .. Step 6. Run the fragment analysis and view the results
New features in the ADF-GUI 2008
.. Tutorial 9: Basis Set Effects for NH
3
(ammonia) Geometry
.. .. Step 1. Create and pre-optimize your molecule
.. .. Step 2. Set up a single ADF calculation
.. .. Step 3. Set up a batch of ADF jobs
.. .. Step 4. Run your set of ADF jobs
.. .. Step 5. Analyze results of several calculations at once
.. Tutorial 10: DFTB charges, Bader analysis, NBOs, and Occupations
.. .. Step 1. DFTB: Pre-optimize and Charges
.. .. Step 2. Bader analysis and NBOs
.. .. Step 3. Occupations
Rotate such that you look along the C-C axis
Rotate your molecule into the following position:
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