1.2 List of Features
Model Hamiltonians
- XC energy functionals and potentials
[1]
- LDA, [1],
GGA, [1],
model potentials [1],
meta-GGA [1],
(meta-)hybrid [1],
dispersion corrected [1]
- Relativistic effects (ZORA and spin-orbit coupling)
[1]
- Solvents and other environments
- COSMO [1],
QM/MM [1,2],
DRF [1],
SCRF [1],
FDE [1],
3D-RISM [1],
Quild [1]
- Homogeneous electric field and point charges [1]
Structure and Reactivity
- Geometry Optimizations
[1]
- Linear Transit calculations
[1]
- Transition State searches
[1],
NEB
[1],
TSRC
[1]
- Intrinsic Reaction Coordinates
[1]
- Excited state optimizations with TDDFT gradients
[1]
Optimizations can be done in Cartesian, internal, and delocalized coordinates
[1].
Various constraints
[1,2,3]
can be imposed.
Calculation of the Hessian
[1] is possible.
Preoptimization is possible with DFTB [1].
Spectroscopic properties
- Vibrational Spectroscopy
- IR frequencies and intensities
[1]
- MBH [1],
Vibrational Circular Dichroism (VCD)
[1]
- Raman intensities
[1],
Resonance Raman
[1,2],
vibrational Raman optical activity (VROA)
[1]
- Franck-Condon Factors
[1]
- Excitation energies: UV/Vis spectra, X-ray absorption, CD, MCD
[1]
- UV/Vis spectra, oscillator strengths
[1],
open shell excitations
[1],
core excitations
[1],
spin-orbit coupled excitations
[1]
- vibrationally resolved electronic spectra
[1]
- excited state optimizations
[1]
- CD spectra
[1],
MCD
[1]
- (Hyper-)Polarizabilities, dispersion coefficients, ORD, magnetizabilities, Verdet constants
[1]
- frequency-dependent (hyper)polarizabilities
[1],
lifetime effects [1]
- van der Waals dispersion coefficients
[1,2]
- optical rotatory dispersion (ORD)
[1]
- magnetizability
[1]
- Verdet constants, Faraday terms [1]
- NMR
- chemical shifts
[1]
- spin-spin couplings
[1]
- ESR (EPR)
- g-tensors
[1]
- A-tensor
[1]
- zero-field splitting (ZFS, D-tensor)
[1]
- Nuclear quadrupole interaction (EFG), ESR Q-tensor
[1]
- Mössbauer
[1],
NRVS [1]
Transport properties
- Transfer integrals (for transport properties)
[1]
- Non-self-consistent Green's function calculation
[1]
Analysis
- Fragments
[1]
- Bond energy analysis
[1],
ETS-NOCV
[1]
- Advanced charge density and MO analysis
- Mulliken
[1]
- Hirshfeld, and Voronoi deformation density
[1]
- bond orders
[1]
- AIM
[1,2]
- NBO
[1]
- (partial) DOS
[1]
- Molecular symmetry
[1,2]
Accuracy and Efficiency
- Slater type basis sets
[1]
- Z = 1 to 118, all electron, frozen-core, nonrelativistic and relativistic
[1]
- SZ, DZ, DZP, TZP, TZ2P, QZ4P, even-tempered, diffuse
[1]
- Integration scheme
[1]
- Parallelization
[1]
- Linear scaling / distance cut-offs
[1]
- Density fit
[1]
and frozen core approximation
[1]
- SCF convergence: simple damping, DIIS, EDIIS, ADIIS, LISTi, ARH
[1]
