ADF User Documentation: Quick Links
Model Hamiltonians
- XC energy functionals and potentials
[1]
- Relativistic effects (ZORA and spin-orbit coupling)
[1]
- Solvents and other environments: COSMO [1],
QM/MM [1,2],
DRF [1],
FDE [1],
Quild [1]
- Homogeneous electric field and point charges [1]
Structure and Reactivity
- Geometry Optimizations
[1]
- Linear Transit calculations
[1]
- Transition State searches
[1,2]
- Intrinsic Reaction Coordinates
[1]
Optimizations can be don in Cartesian, internal, and delocalized coordinates
[1].
Various constraints
[1,2,3]
can be imposed.
Calculation of the Hessian
[1] is possible.
Molecular properties with ADF
- Vibrational Spectroscopy
- IR frequencies and intensities
[1,2]
- Raman intensities
[1],
Resonance Raman
[1]
- Vibrational Circular Dichroism (VCD)
[1]
- Franck-Condon Factors
[1]
- Time-dependent DFT
[1]
- UV/Vis spectra, oscillator strengths
[1],
open shell excitations
[1],
core excitations
[1],
spin-orbit coupled excitations
[1]
- frequency-dependent (hyper)polarizabilities
[1],
lifetime effects [1]
- van der Waals dispersion coefficients
[1,2]
- Rotatory strengths (CD)
[1],
optical rotatory dispersion (ORD)
[1]
- magnetizability
[1]
- NMR
- chemical shifts
[1,2]
- spin-spin couplings
[1]
- ESR (EPR)
- g-tensors
[1,2]
- A-tensor
[1]
- Nuclear quadrupole coupling constants
[1]
Analysis
- Fragments
[1]
- Bond energy analysis
[1]
- Advanced charge density and MO analysis
- Mulliken
[1]
- Hirshfeld, and Voronoy deformation density
[1]
- Bondorders
[1]
- AIM
[1,2]
- NBO
[1]
- Molecular symmetry
[1,2]
Accuracy and Efficiency
- Slater type basis sets
[1,2]
- Integration scheme
[1]
- Parallelization
[1]
- Linear scaling / distance cut-offs
[1]
- Density fit and
[1]
and frozen core approximation
[1]
