Table of Contents

References
Table of Contents
General References
ADF
BAND
COSMO-RS
ADF-GUI and BAND-GUI
Feature References ADF
Coordinates, basis sets, fragments
Basis Sets
Nuclear model
Geometry optimizations, transition states, and reaction paths
Transition State search
IRC
Nudged Elastic Band
Quild
DFTB
Model Hamiltonians
Density Functional
OEP
Relativistic Effects
ZORA
Pauli
Solvents and other environments
COSMO: Conductor like Screening Model
QM/MM: Quantum mechanical and Molecular Mechanics model
FDE: Frozen Density Embedding
DRF: Discrete Solvent Reaction Field model
SCRF: Self-Consistent Reaction Field
MM Dispersion: Molecular Mechanics dispersion-corrected functionals
Molecular properties with ADF
Frequencies, IR Intensities, Raman, VCD
Numerical Differentiation of Gradients
Analytical Second Derivatives
Mobile Block Hessian (MBH)
(Resonance) Raman Scattering
Vibrational Circular Dichroism (VCD)
Time-Dependent DFT
Excitation Energies and Oscillator Strengths
Polarizabilities
Hyperpolarizabilities
Dispersion Coefficients
Circular Dichroism (CD)
Optical Rotation (OR), Optical Rotation Dispersion (ORD)
Magnetizability
Magnetic Circular Dichroism (MCD)
Verdet constant and Faraday term
NMR
NMR Chemical Shifts
NMR spin-spin coupling
ESR/EPR
G-tensor: Zeeman interaction
A-tensor: Nuclear magnetic dipole hyperfine interaction
Electric Field Gradient, NQCC
Analysis
Bond Energy Analysis
ETS-NOCV
Feature References BAND
Geometry optimization
TDDFT
Relativistic TDDFT
Vignale Kohn
External programs and Libraries used by ADF

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