Experiment: Experiment: Take-home message:
Part 1: Foundations Part 1: Foundations
0 Where can I seek more on DFT and functionals Classify xc functionals
Part 2: Methodological Components Part 2: Methodological Components
1 Applying DFT to Organic Chemistry – Part A
2 Applying DFT to Organic Chemistry – Part B Common traps in the selection of xc functionals
3 Difficult Cases for DFT
4 Basis Set Incompleteness Error
5 Basis Set Superposition Error Common traps in the selection of basis sets
6 Review of Modern Basis Sets
7 Why is the B3LYP/6-31G* Level of Theory So Successful? Limitations of B3LYP/6-31G* and error cancellation
Part 3: Technical Issues Part 3: Technical Issues
8 Integration Grids 1: The Argon Dimer Integration grids
9 Integration Grids 2: The Case of But-2-yne
10 Stability Analysis and Transition Metals Stability analysis
11 Comparison with Experimental Results Required corrections to compare with experimental values
12 Final review Setting up and running simple calculations, but knowing when to seek an expert