Examples
Table of Contents
General notes on the Examples
Model Hamiltonians
Special exchange-correlation functionals
ZORA and spin-orbit Relativistic Effects
Solvents, other environments
Structure and Reactivity
Geometry Optimizations
Transition States, Linear Transits, Intrinsic Reaction Coordinates
Quild
DFTB
Total energy, Multiplet States, S2, Localized hole, CEBE
Spectroscopic Properties
IR Frequencies, (resonance) Raman, VCD, Franck-Condon factors
Time-dependent DFT applications
NMR chemical shifts and spin-spin coupling constants
ESR / EPR properties
EFG, Mössbauer
Analysis
Fragment orbitals and bond energy decomposition
Post-ADF analysis utilities
Third party analysis software
Accuracy
BSSE, SCF convergence, Frequencies
Scripting
Prepare an ADF job and generate a report
List of examples
