Feature list
- Structure and Reactivity
- Model Hamiltonians
- XC energies, potentials and forces: LDA, GGA, meta-GGA, (meta-)hybrids (like B3LYP, M06), GGA-D
only potentials: SAOP, GRAC, LB94; only energies: more (hybrid) (meta-)GGA's
- relativistic effects (ZORA and spin-orbit coupling during SCF)
- solvents and other environments: COSMO, QM/MM, DRF, SCRF, QM/QM, DFT/DFT
- homogeneous electric field, point charges
- Spectroscopic properties
- IR spectra, MBH, VCD, Franck-Condon factors
- (resonance) Raman
- UV/Vis spectra, open-shell, closed shell, spin-orbit coupled, oscillator strengths,
X-ray absorption spectra, core excitations
- frequency-dependent (hyper-)polarizability (nonlinear optics),
lifetime effects, dispersion coefficients
- CD rotatory strength, ORD (chiral molecules)
- magnetizability, MCD, Verdet constant
- NMR chemical shift & spin-spin coupling
- ESR (EPR) g-tensor and A-tensor,
NQCC (EFG), Q-tensor
- Mössbauer spectroscopy, NRVS
- Analysis
- Accuracy and Efficiency
- Slater type basis sets
- Z = 1 to 118, all electron, frozen-core, nonrelativistic and relativistic
- SZ, DZ, DZP, TZP, TZ2P, QZ4P, even-tempered, diffuse
- te Velde-Baerends integration scheme
- parallelization
- density fit, linear scaling techniques, distance cut-offs
- Scripting
- prepare an ADF job and generate a report
- ADFjobs - manage ADF jobs and files, run jobs locally and remotely
- ADFinput - draw or import molecule, select options, start ADF calculation
- ADFview - visualize 3D data fields for orbitals, densities, potentials, etc.
- ADFspectra - visualize density-of-states, IR, Raman, CD, MCD, VCD, or optical spectra
- ADFlevels - draws interaction diagram
- ADFdos - shows (partial) DOS
- ADFmovie - shows normal mode vibrations or steps in optimization
- ADFtail - shows a summary of the progress of an ADF calculation
- ADFoutput - find detail information in the ASCII output file
- bulk crystals, polymers, surfaces (true slab)
- Accuracy and efficiency
- numerical and Slater atomic orbitals, efficient
- Structure and Reactivity
- geometry optimization, transition state search
- numerical frequencies
- potential energy surface (PES)
- Model hamiltonians
- Time-dependent DFT
- frequency-dependent dielectric functions (including metals), Vignale-Kohn functional
- the electron energy loss function (EELS)
- ESR Zeeman g-tensor and hyperfine A-tensor
- NQCC (EFG), Q-tensor
- Analysis
- bond energy analysis, fragment approach
- Mulliken population analysis, form factors
- densities-of-states (total, partial, population) analyses
- ADFjobs - manage BAND jobs and files, run jobs locally and remotely
- BANDinput - draw or import molecule, select options, start BAND calculation
- ADFview - visualize 3D data fields for orbitals and deformation density
- BANDstructure - shows plot of the electronic band structure
- ADFdos - shows (partial) DOS
- ADFmovie - shows normal mode vibrations or steps in optimization
- ADFtail - shows a summary of the progress of a BAND calculation
- ADFoutput - find detail information in the ASCII output file
- pure liquids and liquid mixtures
- activity coefficients, solubilities, partition coefficients, excess energies, boiling points,
vapor-liquid diagrams
- ADFcrs - import molecule(s), select options, start COSMO-RS calculation, visualize results
Supported Platforms: Windows, Mac OS X, major Linux and UNIX platforms
