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ERKALE is a quantum chemistry program used to solve the electronic structure of
atoms, molecules and molecular clusters. It was originally developed at the
University of Helsinki for the computation of x-ray properties, such as
ground-state electron momentum densities and Compton profiles, and core (x-ray
absorption and x-ray Raman scattering) and valence electron excitation spectra
of atoms and molecules. Subsequently, it has gained unique functionalities for
basis set development as well as self-interaction corrected density-functional
theory calculations.
WWW: https://github.com/susilehtola/erkale
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