✦ LIBER ✦

On the self-consistent-field linear combination of atomic orbitals for bounded crystal orbitals (SCF-LCAO-BCO) method

✍ Scribed by G. Biczó

Book ID: 113256815
Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 910 KB
Volume: 188
Category: Article
ISSN: 0166-1280
DOI: 10.1016/0166-1280(89)85125-5

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Factors influencing the rates of reactio

Factors influencing the rates of reaction at arylmethyl carbon atoms. An evaluation of the importance of steric effects within the SCF-LCAO (self consistent field-linear combination of atomic orbitals) approach

✍ Gleicher, Gerald Jay. 📂 Article 📅 1968 🏛 American Chemical Society 🌐 English ⚖ 670 KB

On the use of symmetry-adapted crystalli

On the use of symmetry-adapted crystalline orbitals in SCF-LCAO periodic calculations. II. Implementation of the self-consistent-field scheme and examples

✍ C. M. Zicovich-Wilson; R. Dovesi 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 208 KB 👁 2 views

The use of symmetry-adapted crystalline orbitals SACOs in self- ## Ž . consistent-field SCF schemes for infinite periodic systems is discussed and documented with reference to many examples. The symmetry information generated during the SACOs construction is used to illustrate some particular fea

Band-structure calculation for A 4 B 6 l

Band-structure calculation for A 4 B 6 layered crystals by the equivalent-orbital linear combination of atomic orbitals method

✍ Gashimzade, F M; Guliev, D G; Guseinova, D A; Shteinshrayber, V Y 📂 Article 📅 1992 🏛 Institute of Physics 🌐 English ⚖ 433 KB

Efficient electronic structure calculati

Efficient electronic structure calculations for systems of one-dimensional periodicity with the restricted Hartree–Fock–linear combination of atomic orbitals method implemented in Fourier space

✍ I. Flamant; J. G. Fripiat; J. Delhalle; Frank E. Harris 📂 Article 📅 2000 🏛 Springer 🌐 English ⚖ 195 KB