ADF feature list

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, MOPAC, and DFTB

Model Hamiltonians

  • modern and conventional xc functionals, including meta-GGAs, hybrid-GGAs, range-separated hybrids, dispersion corrections, and model potentials
  • relativistic effects (ZORA and X2C, both scalar 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 fields, point charges

Spectroscopic properties

  • IR spectra, MBH, VCD, Franck-Condon factors
  • (resonance) Raman, vibrational Raman optical activity (VROA), SERS, SEROA, SERHRS
  • UV/Vis spectra: open shell, closed shell, spin-orbit coupled, oscillator strengths, vibrational resolution, X-ray absorption spectra, core excitations
  • Ligand-Field DFT (LFDFT) for d-d and d-f transitions
  • 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


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

Electronic transport properties

  • non-self-consistent Green’s function (NEGF)
  • transfer integrals
  • electronic couplings with FDE
  • exciton couplings

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
  • efficient parallelization
  • density fitting, linear scaling techniques, distance cut-offs
  • modern and stable SCF convergence algorithms (LISTi, EDIIS, ARH)

Consult the documentation for the latest functionality, or drop us a line if you have any questions or a feature request.