Abstract
A totally nonempirical relativistic cluster calculation of transition-metal ${L}_{2,3}$-edge x-ray-absorption near-edge structure including configuration interaction has been performed. A remarkable predictive power of this calculation has been demonstrated for three contrasting materials with different d-electron numbers and different coordination numbers $({\mathrm{SrTiO}}_{3},$ NiO, and ${\mathrm{CaF}}_{2})$ by excellent reproduction of both the absolute peak energies and their relative intensities without any empirical parameters.
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