Table of Contents
ReferencesTable of Contents
General References
ADF
BAND
COSMO-RS
Feature References ADF
Geometry optimizations, transition states, and reaction paths
Transition State search
IRC
Nudged Elastic Band
Quild
Model Hamiltonians
Relativistic Effects
ZORA
Pauli
Solvents and other environments
COSMO: Conductor like Screening Model
QM/MM: Quantum mechanical and Molecular Mechanics model
FDE: Wesolowski-Warshel Frozen Density Embedding
DRF: Discrete Solvent Reaction Field model
MM Dispersion: Molecular Mechanics dispersion-corrected functionals
Molecular properties with ADF
Frequencies, IR Intensities, Raman, VCD
Numerical Differentiation of Gradients
Analytical Second Derivatives
(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)
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
Feature References BAND
Geometry optimization
TDDFT
Relativistic TDDFT
Vignale Kohn
ADF-GUI and BAND-GUI
