2014 release of the ADF modeling suite
24 09 14 - Filed in: Molecular modeling computational chemistry
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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