Periodic structures (polymers, surfaces and crystals) can be modeledįeaturing relativistic methods, modern xc functionals and many opticalīAND shares a lot of functionality with ADF. The powerful molecular DFT code ADF is particularly strong in molecular properties and inroganic chemistry. Relativistic effects and all-electron basis sets. With accurate and efficient DFT methods, including the latest xc functionals, With ADF structure, reactivity and spectroscopy of molecules is modeled User-friendly Graphical User Interface (GUI). Jobs for all programs may be prepared, executed and analyzed via a uniquely integrated In parallel, out of the box on any popular system (Windows, Mac, Linux/UNIX). Quantum-based codes offer fast insight in complex systems. Theĭensity functional theory programs are accurate and efficient and the approximate SCM produces a suite of software to model chemical and physical properties. For the best functional with the best basis set, the average absolute deviation (AAD) of the calculated value from experiment is only 0.16 eV.Overview over the Amsterdam Modeling SuiteĬlick to enlarge and browse the image galleryĪ calculation of a metal complex set-up with the GUIĪ chemical reaction being modeled with the ReaxFF program For this best functional, five Slater-type orbital basis sets were examined, ranging from polarized double-zeta quality to the largest set available in the ADF package.
Among all the choices tested, the best density functional for core-electron binding energies of C to F turns out to be the combination of Perdew-Wang (1986) functional for exchange and the Perdew-Wang (1991) functional for correlation, confirming earlier studies based on contracted Gaussian-type orbitals. In addition, the performance of 21 energy density functionals were computed from the density calculated with the statistical average of orbital potentials (SAOP). With such a basis set, seven density functionals were tested. The results indicate that a polarized triple-zeta basis set of Slater-type orbitals is adequate for routine assessment of the performance of each method of computation. A total of 59 core-electron binding energies (CEBEs) were studied with the Amsterdam Density Functional Program (ADF) program and compared with the observed values.
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