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Localized Orbitals in Polyatomic Systems (II)

✍ Scribed by A. B. Kunz

Publisher
John Wiley and Sons
Year
1971
Tongue
English
Weight
295 KB
Volume
46
Category
Article
ISSN
0370-1972

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✦ Synopsis

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 solid argon. We then use symmetry and equivalence restrictions to extend the technique to open shell systems and obtain the local orbitals for aluminum in its ground state.

πŸ“œ SIMILAR VOLUMES

Localized orbitals for polyatomic system
Localized orbitals for polyatomic systems (I)
✍ H. Schlosser πŸ“‚ Article πŸ“… 1971 πŸ› John Wiley and Sons 🌐 English βš– 372 KB

## 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

Localized orbitals in nonmetallic ring s
Localized orbitals in nonmetallic ring systems
✍ P. Reinhardt; J.-P. Malrieu; Γ€. Povill; J. Rubio πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 296 KB

Localized molecular Hartree᎐Fock orbitals have been determined by means of an iterative procedure consisting of orthogonalization and configuration interaction employing single excitations. For ring systems the rotational symmetry has been included explicitly to obtain Wannier-like orbitals suited f