Contents Examples
Table of Contents
General notes on the Examples
Model Hamiltonians
.. Special exchange-correlation functionals
.. ZORA and spin-orbit Relativistic Effects
.. Solvents, other environments
.. QM/MM calculations
Structure and Reactivity
.. Geometry Optimizations
.. Transition States, Linear Transits, Intrinsic Reaction Coordinates
.. Quild
.. DFTB
.. Total energy, Multiplet States, S
2
, 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
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
Time-dependent DFT applications
Au
2
: Response Properties
CN: excitation energies open shell molecule
SiH
2
: spin-flip excitation energies
TiCl
4
: core excitation energies
Ne: (core) excitation energies including spin-orbit coupling
Hyperpol: Hyperpolarizabilities of He and H
2
HF: Dispersion Coefficients
DMO: Circular Dichroism spectrum
DMO: Optical Rotation Dispersion
DMO: Optical Rotation Dispersion, lifetime effects (key AORESPONSE)
H
2
O: static magnetizability
H
2
O: dynamic magnetizability
C
2
H
4
: Time-dependent current-density-functional theory
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