New features in the ADF-GUI 2008
Tutorial 9: Basis Set Effects for NH3 (ammonia) GeometryStep 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
