Macs in Chemistry

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ADF2010 released

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
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