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Localized molecular orbitals for polyatomic molecules

✍ Scribed by Daniel A. Kleier; David A. Dixon; William N. Lipscomb

Publisher: Springer
Year: 1975
Tongue: English
Weight: 705 KB
Volume: 40
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf00547911

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📜 SIMILAR VOLUMES

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## Abstract Adams and Gilbert independently derived a rigorous generalization of the Hartree‐Fock equation which enables one to obtain localized orbitals in any polyatomic system with closed shells or which may be represented by a single Slater determinant. This generalization is approximately vali

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## Abstract Previously we have developed a technique for obtaining the charge density for closed shell solids in their ground state in the Hartree‐Fock approximation by a transformation to local orbitals. Using this first order local orbitals equation we obtain self‐consistent local orbitals for so