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