ADF2008 released

SCM proudly announces the 2008 release of ADF.

Some highlights of the new functionality include:

ADF and ADF-GUI

  • ultrafast Bader AIM atomic property calculations
  • dispersion-corrected XC functionals by Grimme implemented
  • density functional tight binding (DFTB) module
  • DFTB in ADF and (external) MOPAC used for pre-optimization
  • life time effects in polarizabilities, magnetizability
  • various speed-ups and parallel scaling improvements
  • Franck-Condon factors calculations is available using new fcf module
  • the improved geometry optimizer now default
  • multiple jobs and their results can be easily managed and visualized now with ADFprep
    and ADFreport, both available via the command line and ADF-GUI
  • ADF-GUI: only the non-default options will now appear in the input file; faster zooming and navigation;
    more visualization enhancements; interface for writing GAUSSIAN CUBE files

BAND and BAND-GUI

  • transition state search, constraints in geometry optimization
  • numerical determination of frequencies
  • ESR A-tensor and g-tensor
  • meta-GGA functionals and PBEsol during SCF and analytical gradients
  • Histogram-like DOS, BANDdos module for visualization of DOS

COSMO-RS and COSMO-RS GUI

  • QM prediction of chemical engineering thermodynamics
  • activity coefficients, solubilities, partition coefficients,
    excess energies, boiling points, vapor-liquid diagrams

Initially, ADF2008 will be available for PC Linux (RH9 or later), Windows (Vista, XP, 2000), Mac OS X (Intel), and PC Linux 64 (x86-64). Other platforms will be added as soon as they have been properly tested.

More information and useful links: