Dear CCL subscribers, SCM proudly announces a new major release, ADF2010, of its
Slater-based LCAO codes for molecular (ADF) and periodic (BAND) DFT
calculations. Both programs support all elements in the
periodic table, can include spin-orbit coupling self-consistently, offer a broad
range of spectroscopic properties, and are popular for
structure and reactivity, as well as chemical analysis studies. The
post-ADF COSMO-RS module predicts thermodynamic properties of mixed
fluids. Graphical interfaces make the codes easy to learn
and use, and are supported on all major computer platforms (Windows, Mac, Linux,
UNIX). The codes use linear scaling techniques and scale
well in parallel, so you can handle large molecules and unit cells.
A brief summary of new
features: * Spectroscopy: excited state gradients,
Franck-Condon vibronic effects, (resonance) VROA, selected range of
excitations, NMR for solids * Solvation effects:
COSMO for periodic structures, 3D-RISM in ADF * COSMO-RS
database: 1800 precalculated standard solvents for fast thermodynamic property
calculations * Studying Potential Energy Surfaces: TSRC
transition state search, ADIIS SCF convergence method, improved delocalized
optimizer, Grimme's DFT-D3 dispersion corrected xc functionals * Efficiency:
various speed ups in BAND, shared-memory library enables jobs previously limited
by the memory per core More details: http://www.scm.com/News/ADF2010.html Our free 30-day trial
contains full functionality as well as support. Sign up now at: http://www.scm.com/trial Best
regards, Stan van Gisbergen, on behalf of the SCM
team. Dr. S.J.A. van
Gisbergen Chief Executive Officer Scientific
Computing & Modelling NV Theoretical Chemistry, Vrije
Universiteit De Boelelaan 1083 1081 HV
Amsterdam The Netherlands
T: +31-20-5987626
F: +31-20-5987629 |