𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Basis-Set dependence of exterior electron distributions of molecular orbitals

✍ Scribed by Koichi Ohno; Toshimasa Ishida


Publisher
John Wiley and Sons
Year
1986
Tongue
English
Weight
662 KB
Volume
29
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Basis set dependence of localized orbita
✍ Ede Kapuy; Cornelia Kozmutza; Raymond Daudel; Michael E. Stephens πŸ“‚ Article πŸ“… 1978 πŸ› Springer 🌐 English βš– 438 KB
Localized basis orbitals: Minimization o
✍ N. A. Anikin; V. L. Bugaenko; M. V. Frash; L. Gorb; J. Leszczynski πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 144 KB

## Abstract A new scheme for deriving localized basis orbitals (LBOs) and for obtaining integral transformations from the basis orbitals (BOs) to the LBOs has been introduced. The scheme was tested at the __ab initio__ Hartree‐Fock level using the STO‐3G basis set. It has been revealed that it prov

Fundamentals of an orthonormal basis set
✍ K.R. Roby πŸ“‚ Article πŸ“… 1972 πŸ› Elsevier Science 🌐 English βš– 389 KB

The formulation of molecAr orbital theorv in terms of orthonormal basis sets is shown to lead in principk to the elimination of multicentre electron repulsik integrals.

A molecular orbital study of protonation
✍ Janet E. Del Bene πŸ“‚ Article πŸ“… 1978 πŸ› Elsevier Science 🌐 English βš– 380 KB

this study, an evaluation has been made of the performance of the minimal STO-3G and the extended 4-3 iG basis sets, and of the effect of the rigid monomer r&riction in the calculation of the relative proton affinities of the bases H2C0, CH&HO, and HCOOH. The best agreement between the computed and