Local-scaling transformation in the effective-core approximation for an open-shell atom

We apply the local-scaling transformation (LST) method to core-valence split, model wavefunctions (CVS-MWF) for open-shell atoms described by the LS coupling scheme. We derive an explicit form for the total energy in terms of single-particle repulsion and exchange functionals of the LST scalar funct...

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Bibliographic Details
Published in:Journal of molecular structure. Theochem 1998-07, Vol.433 (1-3), p.35-42
Main Authors: Georgiev, L.S., Delchev, Ya.I., Pavlov, R.L., Maruani, J.
Format: Article
Language:English
Subjects:
Local-scaling transformation
LS coupling scheme
Open-shell atom
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Summary:We apply the local-scaling transformation (LST) method to core-valence split, model wavefunctions (CVS-MWF) for open-shell atoms described by the LS coupling scheme. We derive an explicit form for the total energy in terms of single-particle repulsion and exchange functionals of the LST scalar function f(r), and write the corresponding Euler–Lagrange integro-differential equation, which involves derivatives of f(r) up to the fourth order. Solving numerically this equation would yield the density ρLS(r) and energy ELS within the orbit described by the CVS-MWF. A formal illustration is given with the lithium atom.
ISSN:0166-1280
1872-7999
DOI:10.1016/S0166-1280(98)00008-6