ADF (Amsterdam Density Functional Code)

Neue Version:
ADF 2022

Details zu den Neuerungen

Powerful DFT software for modeling chemistry

The flagship computational chemistry program Amsterdam Density Functional (ADF) is particularly strong in understanding and predicting structure, reactivity, and spectra of molecules. DFT calculations are easily prepared and analyzed with our integrated GUI.

ADF is frequently used for studying transition metal complexes and molecules with heavy atoms, since all elements in the periodic table can be modeled accurately and efficiently with the ZORA relativistic approach and all-electron basis sets. ADF offers unique capabilities to predict molecular properties of nanoparticles and organic electronics materials.

ADF is easy to use with parallel binaries, integrated GUI, and supported by experts with decades of experience.

Selected features

  • modern xc functionals, including latest dispersion corrections, double hybrids, and range-separated hybrids
  • self-consistent spin-orbit coupling TDDFT
  • charge transfer integrals, NEGF
  • many bonding analysis tools (EDA, ETS-NOCV, QTAIM, NCI, Fukui, IQA)
  • fast G0W0 and RPA single point calculations
  • QM/MM and QM/QM’ calculations of arbitrary periodicity
  • Slater-type orbitals: correct nuclear cusp
  • many spectroscopic properties: (NMR, EPR, XPS, XANES)
  • fast and efficient relativistic DFT with ZORA
  • all electron basis sets for the whole periodic table
  • environments and solvation: DIM/QM, FDE, COSMO, SM12

Complete Feature List