- Structure and Reactivity
- Stable and efficient Geometry optimization and TS searches (EF, TSRC, NEB)
- IRC, LT, (analytical) frequencies
- excited state optimizations with TDDFT gradients
- initial Hessian estimate, constraints, restraints possible
- Cartesian, internal and delocalized coordinates
- fast pre-optimization with UFF, MOPAC2012, and DFTB

- Model Hamiltonians
- continuously updated list of modern and conventional exchange-correlation functionals, including meta-GGAs, hybrid-GGAs, range-separated hybrids, dispersion corrections, and model potentials
- relativistic effects (ZORA and spin-orbit coupling) for optimizations and spectroscopy
- solvents and other environments: COSMO, QM/MM, QUILD, DRF, SCRF, 3D-RISM, FDE, DIM/QM
- homogeneous electric field, point charges

- Spectroscopic properties
- IR spectra, MBH, VCD, Franck-Condon factors
- (resonance) Raman, vibrational Raman optical activity (VROA)
- UV/Vis spectra: open shell, closed shell, spin-orbit coupled, oscillator strengths, vibrational resolution, X-ray absorption spectra, core excitations
- frequency-dependent (hyper-)polarizability (nonlinear optics),

lifetime effects, dispersion coefficients - Circular Dichroism (CD) rotatory strengths, optical rotatory dispersions (chiral molecules)
- magnetizability, MCD (A, B and C term), Verdet constant, Faraday A and B terms
- NMR chemical shift and spin-spin coupling
- ESR (EPR) g-tensor, hyperfine A-tensor, ZFS
- NQCC (EFG), Q-tensor
- Mössbauer spectroscopy, NRVS

- Analysis
- Energy decomposition analysis of chemical bonds, built from fragments
- ETS-NOCV: combined charge and bond energy analysis, NCI, SEDD
- Mulliken, Voronoi, and Hirshfeld charges, AIM, bond orders, NBO, (partial) DOS
- molecular symmetry

- Electronic transport properties
- non-self-consistent Green's function
- transfer integrals
- electronic couplings with FDE

- Accuracy and Efficiency
- Slater type basis sets
- te Velde-Baerends and Becke-type integration schemes
- efficient parallelization
- density fit, linear scaling techniques, distance cut-offs
- modern and stable SCF convergence algorithms

- Structure and Reactivity
- geometry optimization (including lattice parameters)
- Transition State search
- phonons and frequencies

- Model hamiltonians
- continuously updated list of modern and conventional exchange-correlation functionals, including meta-GGAs, dispersion corrections, and model potentials (e.g. GLLB-sc for band gaps)
- relativistic effects (ZORA and spin-orbit coupling) for optimizations and spectroscopy
- COSMO solvation to model surface-interface effects
- static homogeneous electric field for surfaces and polymers

- Spectroscopy
- NMR shielding tensors and chemical shifts
- ESR (EPR) g-tensor and hyperfine A-tensor, NQCC (EFG), Q-tensor
- Time-dependent DFT: frequency-dependent dielectric functions (including metals), Vignale-Kohn functional, electron energy loss function (EELS)
- Accuracy and efficiency
- true 2D (surface) and 1D (polymers) periodicity, avoiding costly and inaccurate slab-gap approaches
- numerical and Slater atomic orbitals
- Z = 1 to 118, all electron, frozen-core, nonrelativistic and relativistic
- SZ, DZ, DZP, TZP, TZ2P, QZ4P, even-tempered, diffuse
- parallelization

- Chemical Bond Analysis tools
- Energy decomposition analysis of chemical bonds, built from fragments
- atoms in molecules (AIM), Electron Localization Function (ELF), deformation density, orbital plots
- Mulliken, Voronoi, and Hirshfeld charges, form factors (X-ray structures)
- density of states (DOS) analyses: total DOS, partial DOS, local DOS (for STM plots)
- smooth band structure plots, phonon dispersion curves with Brillouin Zone visualization, Fermi surfaces

- Geometry optimizations and transition states for molecules and periodic structures (1D, 2D, 3D)
- Vibrational frequencies, phonons, band structures, DOS
- Self-consistent charges at the second order (SCC-DFTB) and third order (DFTB3), empirical dispersion
- Molecular dynamics with velocity Verlet, Berendsen and scaling thermostat

- Integrated GUI for easy set up
- Geometry optimizations and transition states for molecules and periodic structures (1D, 2D, 3D)
- Frequencies and phonons
- solvent effects (with COSMO)
- PM7, PM7-TS, MNDO, MNDOD, AM1, PM3, RM1, PM6, PM6-DH2, PM6-D2, PM6-H2, PM6-DH+ parameters
- Lanthanides with Sparkle
- MOZYME: linear-scaling SCF for large systems

- molecular dynamics and minimizations using reactive force fields
- model reactants, intermediates and products for systems of up to hundreds of thousands of atoms in a 3D box
- Packmol builder for setup of complex systems of differing molecules
- define different temperature regimes, pressure constraints, bond constraints, non-reactive iterations, etc.
- analyze changing molecular composition during a reactive dynamics run
- Efficient parallelization

- COSMO-RS Database ADFCRS-2010 contains 1892 compounds
- Create additional COSMO-RS files for specific molecules with our MOPAC2012 or ADF programs
- ADFcrs - import molecule(s), select options, start COSMO-RS calculation, visualize results
- pure liquids, liquid mixtures, ternary mixtures
- activity coefficients, solubilities, partition coefficients (log P), excess energies, boiling points,
vapor-liquid diagrams, solvation free energies, Henry's law constant, p
*K*_{a}values, flash points, composition lines - COSMO-SAC

- manage ADF, BAND, DFTB, MOPAC2012, ReaxFF, and COSMO-RS jobs and files, run locally and remotely
- Tools - prepare and analyze multiple jobs in a customizable report
- Input - draw or import molecules, select options, run calculations with seamless switching between programs,

Packmol builder for setup of complex systems of differing molecules - View - visualize 3D data fields for orbitals, densities, potentials, and many more
- Spectra - visualize a wealth of spectra: NMR, IR, Raman, CD, MCD, VCD, UV/VIS, VDOS, etc.
- Levels - draw MO interaction diagrams, click-through to visualize orbitals
- Dos - show (partial) DOS, for molecules (ADF, DFTB) and periodic structures (BAND, DFTB)
- Movie - show steps in geometry optimizations, vibrations, and molecular dynamics
- Tail - show a summary of the progress of an ADF calculation
- Output - find detailed information in the ASCII output file
- Band Structure - show electronic band structures and phonon dispersion curves

- QM/MM
- QUILD: QUantum-regions Interconnected by Local Descriptions for ONIOM-type calculations
- FlexMD: flexible python interface for advanced molecular dynamics (QM/MM, adaptive dynamics, metadynamics)

85.10.201.17