Titlebook: Isaiah Shavitt; A Memorial Festschri Ron Shepard,Russell M. Pitzer,Thom Dunning Book 2016 Springer-Verlag Berlin Heidelberg 2016 Isaiah Sha

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Efficient evaluation of exchange integrals by means of Fourier transform of the 1/, operator and it transform of the 1/. operator, and we devise a method that allows us to employ a manageable number of plane waves in the Fourier expansion while still keeping necessary accuracy. Resulting formulas are amenable for efficient evaluation on graphics processing units (GPU) devices. We discuss the GPU

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The Wuppertal multireference configuration interaction (MRD-CI) program system,systems by designating a set of reference configurations from which only single- and double-orbital substitutions are allowed to generate the many-electron basis. The present review discusses how configuration-driven algorithms can be applied to form the corresponding Hamiltonian matrix representati

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,Spin – orbit DFT with analytic gradients and applications to heavy element compounds,is the analytic gradient in the DFT approach with spin – orbit interactions. The current capabilities include single-point calculations and geometry optimization. Vibrational frequencies can be calculated numerically from the analytically calculated gradients. The implementation is based on the spin

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