Macs in Chemistry

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2014 release of the ADF modeling suite

 

The ADF modeling suite consists of the GUI, the powerful DFT codes ADF (molecules) and BAND (surfaces, bulk), the semi-empirical DFTB and MOPAC2012 modules, ReaxFF, and COSMO-RS. The binaries for the entire suite work out of the box, in parallel, on all popular platforms (Windows, Mac, Linux).

A summary of new features and improvements in the 2014 release:

  • lower-memory, better parallel SCF in ADF
  • significant speed-ups in DFTB and the periodic DFT code BAND (AO-based)
  • many-body dispersion functionals (Tkatchenko et al.)
  • conformer search, support for multiple configurations, spectra averaging
  • TD-DFTB and DFTB-NEGF, with electronic parameters for 87 elements
  • ReaxFF force field optimizer, Grand Canonical Monte Carlo
  • COSMO-SAC 2013-ADF parameters
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