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