CCL: ADF modeling suite 2014 released
- From: Fedor Goumans <goumans=-=scm.com>
- Subject: CCL: ADF modeling suite 2014 released
- Date: Tue, 23 Sep 2014 17:48:19 +0200
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