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Extremely localized molecular orbitals (ELMO): a non-orthogonal Hartree-Fock method

✍ Scribed by Marc Couty; Craig A. Bayse; Michael B. Hall


Book ID
105887017
Publisher
Springer
Year
1997
Tongue
English
Weight
712 KB
Volume
97
Category
Article
ISSN
1432-2234

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A study of the molecular orbital localiz
✍ Yves G. Smeyers; A. González-Guerra; J. Martín-González; P. Fernández-Serra 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 831 KB

In this article, we present a study of the localization and properties of the molecular orbitals (MOs) of polyatomic systems by using a comprehensive version of the G1 model. In this version, the wave function is written as a DODS product of univocally determined spin orbitals (MOs), "projected" on