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The Distributed ASCI Supercomputer (DAS) is a homogeneous wide-area distributed system consisting of four cluster computers at different locations. DAS has been used for research on communication software, parallel languages and programming systems, schedulers, parallel applications, and distributed applications. The paper gives a preview of the most(More)
We report an implementation for the computation of optical rotations within the Amsterdam Density Functional program package. The code is based on time-dependent density functional response theory. Optical rotations have been calculated for a test set of 36 organic molecules with various density functionals, and employing basis sets of different quality.(More)
We present the theoretical and technical foundations of the Amsterdam Density Functional (ADF) program with a survey of the characteristics of the code (numerical integration, density fitting for the Coulomb potential, and STO basis functions). Recent developments enhance the efficiency of ADF (e.g., parallelization, near order-N scaling, QM/MM) and its(More)
We present the Voronoi Deformation Density (VDD) method for computing atomic charges. The VDD method does not explicitly use the basis functions but calculates the amount of electronic density that flows to or from a certain atom due to bond formation by spatial integration of the deformation density over the atomic Voronoi cell. We compare our method to(More)
Six-dimensional quantum dynamics calculations are now possible for fully activated dissociative chemisorption of H 2. We present results for the reaction of (y ෇ 0, j ෇ 0) H 2 on Cu(100). The potential energy surface was taken from density functional theory (DFT), using the generalized gradient approximation. Comparison to experiment suggests that, on(More)
An approximate Kohn–Sham exchange-correlation potential ␯ xc SAOP is developed with the method of statistical averaging of ͑model͒ orbital potentials ͑SAOP͒ and is applied to the calculation of excitation energies as well as of static and frequency-dependent multipole polarizabilities and hyperpolarizabilities within time-dependent density functional theory(More)
Density functional theory has been used to investigate the nature of the oxidizing agent in the Fenton reaction. Starting from the primary intermediate [FeII(H2O)5H2O2]2+, we show that the oxygen-oxygen bond breaking mechanism has a small activation energy and could therefore demonstrate the catalytic effect of the metal complex. The O-O bond cleavage of(More)
The comparison in Table III of our density functional theory results to previous ab initio results for the hyperpo-larizabilities of para-nitroaniline ͑PNA͒ is incorrect. As for the other systems discussed in our paper, we used a convention based on a Taylor series expansion of the dipole moment ͑this is convention T or AB in the terminology of Ref. 1͒. It(More)
A procedure for calculating the A term and the A/D ratio of magnetic circular dichroism (MCD) within time-dependent density functional theory (TD-DFT) is described. Utilizing an implementation of the MCD theory within the Amsterdam Density Functional program, the A term contributions to the MCD spectra of MnO(4) (-), CrO(4) (2-), VO(4) (3-), MoO(4) (2-),(More)