✦ LIBER ✦

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
DOI: 10.1007/s002140050242

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A novel approach to relax extremely loca

A novel approach to relax extremely localized molecular orbitals: the extremely localized molecular orbital–valence bond method

✍ A. Genoni; M. Sironi 📂 Article 📅 2004 🏛 Springer 🌐 English ⚖ 394 KB

A non-orthogonal Kohn-Sham method using

A non-orthogonal Kohn-Sham method using partially fixed molecular orbitals

✍ Kazushi Sorakubo; Takeshi Yanai; Kenichi Nakayama; Muneaki Kamiya; Haruyuki Naka 📂 Article 📅 2003 🏛 Springer 🌐 English ⚖ 309 KB

A study of the molecular orbital localiz

A study of the molecular orbital localization into an extended Hartree—Fock approach: Application to the BeH2 ground state

✍ 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

Characteristics of the calculations for

Characteristics of the calculations for molecules with a partially filled pair of degenerate molecular orbitals in the restricted hartree-fock approximation using the mindo/3 method. Monocyclic antiaromatic polymethynes (CH)n

✍ M. N. Glukhovtsev; B. Ya. Simkin 📂 Article 📅 1986 🏛 SP MAIK Nauka/Interperiodica 🌐 English ⚖ 200 KB