* COSMO-RS database: 1800 precalculated standard solvents for fast thermodynamic property calculations * Solvation effects: COSMO for periodic structures, 3D-RISM in ADF * Spectroscopy: excited state gradients, Franck-Condon vibronic effects, (resonance) VROA, selected range of excitations, NMR for solids The codes use linear scaling techniques and scale well in parallel, so you can handle large molecules and unit cells. Graphical interfaces make the codes easy to learn and use, and are supported on all major computer platforms (Windows, Mac, Linux, UNIX). The post-ADF COSMO-RS module predicts thermodynamic properties of mixed fluids. ADF2010, of its Slater-based LCAO codes for molecular (ADF) and periodic (BAND) DFT calculations.īoth 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.
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