Advanced ADF-GUI tutorials

Tutorial 4: Structure Building
Step 1: Start ADFinput
Step 2: Building an ethanol molecule
Step 3: Building a peptide chain
Step 4: Metal complexes and ligands
Step 5: Your own structures library
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
Step 5. Calculate the atomization energy including spin-orbit coupling
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 PtCl₄H₂^2-
Step 5. Define fragments
Step 6. Run the fragment analysis and view the results

Copyright Terms of UsePrivacy Policy