Correlation energy contributions from lo
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Claudine Gutle; Andreas Savin; Joseph B. Krieger; Jiqiang Chen
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Article
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1999
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John Wiley and Sons
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English
โ 117 KB
Orbitals having negative orbital energies in density functional theory define a space for generating correlated wave functions and contributions to the correlation energies. The most important contribution from such states comes from the valence orbitals, while the Rydberg orbitals make a much small