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Atomic densities from Slater's rules #87

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susilehtola opened this issue Oct 12, 2023 · 0 comments
Open

Atomic densities from Slater's rules #87

susilehtola opened this issue Oct 12, 2023 · 0 comments

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@susilehtola
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Slater's rules offer a simple way to compute somewhat realistic atomic electron densities. They are also used in the formation of some quadrature grids. The rules used in Molpro have been summarized in J. Chem. Phys. 149, 044103 (2018); in addition, one needs to assign formal occupations to the orbitals.
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