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
.. Total energy, Multiplet States, S
2
, Localized hole, CEBE
Spectroscopic Properties
.. IR Frequencies, (resonance) Raman, VROA, VCD, Franck-Condon factors
.. Excitation energies: UV/Vis spectra, X-ray absorption, CD, MCD
.. (Hyper-)Polarizabilities, dispersion coefficients, ORD, magnetizabilities, Verdet constants
.. NMR chemical shifts and spin-spin coupling constants
.. ESR/EPR g-tensor, A-tensor, Q-tensor, ZFS
.. EFG, Mössbauer
Transport properties
.. Charge transfer integrals (transport properties)
.. Non-self-consistent Green's function calculation
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
Asymptotically correct XC potentials: CO
Meta-GGA energy functionals: OH
Hartree-Fock: HI
B3LYP: H
2
PO
Molecular Mechanics dispersion-corrected functionals
Density-Dependent Dispersion Correction: CH
4
-dimer
ZORA and spin-orbit Relativistic Effects
ZORA Relativistic Effects: Au
2
Spin-Orbit coupling: Bi and Bi
2
Spin-Orbit unrestricted non-collinear: Tl
Excitation energies including spin-orbit coupling: AuH
Solvents, other environments
COSMO: HCl
3D-RISM: Glycine
Electric Field, Point Charge(s): N
2
and PtCO
FDE: Frozen Density Embedding
QM/MM calculations
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