Feature list

The molecular ADF program

• Structure and Reactivity
• GO, TS searches (eigenvector following, NEB), IRC, LT, (analytical) frequencies
• initial Hessian estimate, constraints, restraints possible
• Cartesian, internal and delocalized coordinates
• Model Hamiltonians
• XC energies: LDA, GGA, hybrids (like B3LYP), meta-GGA
• potentials: LDA, GGA, hybrids, SAOP, GRAC, LB94; forces: LDA, GGA
• relativistic effects (ZORA and spin-orbit coupling during SCF)
• solvents and other environments: COSMO, QM/MM, DRF, QM/QM, DFT/DFT
• homogeneous electric field, point charges
• Spectroscopic properties
• IR spectra, (resonance) Raman, VCD
• UV/Vis spectra, open-shell, closed shell, spin-orbit coupled, oscillator strengths
• X-ray absorption spectra, core excitations
• frequency-dependent (hyper-)polarizabilities (nonlinear optics), dispersion coefficients
• CD rotatory strengths, ORD (chiral molecules)
• NMR chemical shifts, spin-spin couplings
• ESR (EPR) g-tensors, hyperfine interactions, A-tensors, NQCC (EFG)
• Analysis
• molecule built from fragments
• bond energy analysis
• Mulliken, Voronoi, and Hirshfeld charges, bondorders, NBO
• molecular symmetry
• 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

The periodic BAND program

• bulk crystals, polymers, surfaces (true slab)
• numerical and Slater atomic orbitals, efficient
• geometry optimization, potential energy surface (PES)
• XC energies and potentials: LDA, GGA
• relativistic effects (ZORA and spin-orbit coupling)
• TDDFT - frequency-dependent dielectric functions (also for metals), EELS
• DOS (total, partial, population), Mulliken population analysis, form factors
• bond energy analysis, fragment approach

The ADF-GUI

• 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, or optical spectra
• ADFlevels - draws interaction diagram
• ADFmovie - shows normal mode vibrations or steps in optimization
• ADFtail - shows a summary of the progress of an ADF calculation
• BOB - basic output browser

The BAND-GUI

• 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
• ADFtail - shows a summary of the progress of a BAND calculation
• BOB - basic output browser

Supported Platforms: Windows, Mac OS X, major Linux and UNIX platforms