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: Multi-Level principles: Regions, Quild and QMMM
Step 1: Regions
Step 2: Quild
Step 3: QMMM
Tutorial 8: ADF Fragment Analysis
Step 1: Build Ni(CO)₄
Step 2: Define fragments
Step 3: set up the fragment analysis run
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
Tutorial 9: Basis Set Effects for NH₃ (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
Tutorial 11: Spin Coupling in Fe₄S₄ Cluster
Step 1: Create and pre-optimize the Fe₄S₄ cubane model
Step 2: Obtain the solution for the high-spin (HS) state of the cubane
Step 3: Couple the spins in Fe₄S₄ using the SpinFlip option
Step 4: Coupling the spins using the ModifyStartPotential option
Step 5: View the spin density of the broken symmetry (BS) solutions

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