✦ LIBER ✦

Box orbitals for extended systems

✍ Scribed by Marie-Bernadette Lepetit; Lilian Lafon; Xavier Lafage

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 183 KB
Volume: 64
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)64:4<411::aid-qua3>3.0.co;2-z

No coin nor oath required. For personal study only.

✦ Synopsis

A linear scaling of the number of nonzero integrals in extended systems calculations and the solution of the difficult cutoff threshold problems in the integral evaluation of periodic HF computations could be solved by the usage of orbitals with a finite extension. The present work proposes the usage of Box orbitals, defined inside Ž q . spheres centered on the nuclei. Preliminary tests on small systems atoms and H were 2 performed. The results are very encouraging, since, in most cases, the Box orbitals give Ž . better results giving results of equivalent quality in the worse cases than do the classical Gaussian orbitals. No spurious effects were encountered.

📜 SIMILAR VOLUMES

Orbital Magnetization in Extended System

Orbital Magnetization in Extended Systems

✍ R. Resta; Davide Ceresoli; T. Thonhauser; David Vanderbilt 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 94 KB

Hybrid molecular orbitals for reacting s

Hybrid molecular orbitals for reacting systems

✍ Hiroshi Fujimoto; Nobuaki Koga; Masayuki Endo; Kenichi Fukui 📂 Article 📅 1981 🏛 Elsevier Science 🌐 French ⚖ 220 KB

A method of describing the interactions between two systems in terms of coupled hybrid molecular orbitals of fragments is discussed and is applied to simple interacting systems to provide information on the processes of bond formation.

Localized orbitals for polyatomic system

Localized orbitals for polyatomic systems (I)

✍ H. Schlosser 📂 Article 📅 1971 🏛 John Wiley and Sons 🌐 English ⚖ 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 an extended hydrog

Localized orbitals in an extended hydrogen-bonded system — (HF)x

✍ M. Kertesz; J. Koller; A. Ažman 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 159 KB

Black box multigrid for systems

✍ J.E. Dendy Jr. 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 768 KB

Extended floating spherical Gaussian bas

Extended floating spherical Gaussian basis sets for molecules. Alternative correlating orbitals for molecular energy calculations

✍ Ludwik Adamowicz; Rodney J. Bartlett 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 398 KB

A procedure previousiy described for representin: Iarge basis SCFresultsin rerms of a smalicr floating spherical Gaussian orbital (FSGO) basis set is generalized IO apply to the virrual orbit& from 111~ SCF calculation. This provides 3 rnc~hod for systematically reducing the dimensions of the virtua