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
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
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