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
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
.. 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
Solvents, other environments
HCl: COSMO
N
2
and PtCO: Electric Field, Point Charge(s), use of Basis keyword
FDE: Frozen Density Embedding
H
2
O in water: FDE
HeCO
2
: FDE freeze-and-thaw
NH
3
-H
2
O: FDE energy
Ne-H
2
O: FDE energy, unrestricted fragments
H
2
O-Li(+): FDE geometry optimization
NH
3
-H
2
O: FDE geometry optimization
Acetonitrile in water: FDE NMR shielding
QM/MM calculations
pdb2adf: transforms a PDB file in a QM/MM adf-input file
QMMM_Butane: Basic QMMM Illustration
QMMM_CYT
QMMM_Surface: Ziegler-Natta catalysis
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