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Overlap repulsion with Löwdin's pairing theorem

✍ Scribed by A. Hamza; I. Mayer


Book ID
101337788
Publisher
John Wiley and Sons
Year
2001
Tongue
English
Weight
182 KB
Volume
82
Category
Article
ISSN
0020-7608

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Overlap repulsion with Löwdin's pairing
✍ A. Hamza; I. Mayer 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 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