CCL: ADF modeling suite 2014 released



 Sent to CCL by: Fedor Goumans [goumans++scm.com]
 Dear Computational Chemists,
 
We are happy to announce the 2014 release of the ADF modeling suite, and encourage you to try it out with a 30-day free evaluation:
 http://www.scm.com/trial
 
The excellent graphical interface integrated with our computational engines from DFT to MD facilitates the study of tough problems in chemistry and materials science: from analyzing bonding and spectroscopic properties in heavy elements and transition metal compounds, to modeling nanoparticles, crystals, and large complex reaction mixtures.
 
The ADF modeling suite consists of our 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
 For a complete list and more detailed description, see:
 http://www.scm.com/Doc/Doc2014/Background/Updates/page1.html
 
We are particularly grateful to all our past and present ADF developers: http://www.scm.com/About/AboutAuthors.html
 With kind regards, on behalf of the SCM team,
 Fedor Goumans
 --
 Dr. T. P. M. (Fedor) Goumans
 Business Developer
 Scientific Computing & Modelling NV (SCM)
 Vrije Universiteit, FEW, Theoretical Chemistry
 De Boelelaan 1083
 1081 HV Amsterdam, The Netherlands
 T +31 20 598 7625
 F +31 20 598 7629
 E-mail: goumans(-)scm.com
 http://www.scm.com