Overlap repulsion with Löwdin's pairing
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A. Hamza; I. Mayer
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Article
📅
2001
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John Wiley and Sons
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English
⚖ 210 KB
Recently, we derived an explicit analytical expression for the Heitler-London interaction energy between two "unperturbed" closed-shell molecules treated at the single determinant level, by using Löwdin's pairing theorem. Inspection of the results of the numerical calculations showed that for hydrog