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
Model Hamiltonians
Special exchange-correlation functionals
CO: asymptotically correct XC potentials
OH: Meta-GGA energy functionals
H: SIC-VWN potential
HI: Hartree-Fock
H
2
PO: B3LYP
MM Dispersion: Molecular Mechanics dispersion-corrected functionals
ZORA and spin-orbit Relativistic Effects
Au
2
: ZORA Relativistic Effects
Bi and Bi
2
: Spin-Orbit
Tl: Spin-Orbit unrestricted non-collinear
AuH: excitation energies including spin-orbit coupling
Solvents, other environments
HCl: COSMO
N
2
and PtCO: Electric Field, Point Charge(s), use of Basis keyword
FDE: Frozen Density Embedding
QM/MM calculations
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