๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Effect of the quality of the atomic orbitals basis set on the relaxation and electronic structure of the (110) surface of lithium oxide

โœ Scribed by Taieb Ouazzani; Albert Lichanot; Cesare Pisani


Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
343 KB
Volume
56
Category
Article
ISSN
0022-3697

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


The effects of basis set and electron co
โœ Celeste Mcmichael Rohlfing; J.Stephen Binkley ๐Ÿ“‚ Article ๐Ÿ“… 1987 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 475 KB

The preferred structures and dissociation energies of Be4 and Be13 am determined by ab initio methods, including Meller-Plesset perturbation theory, coupied-eluster theory, and multireference CL Both species serve as calibration points for basis set extension and efectron correlation effects. The re

The effect of electron correlation on th
โœ F. de Proft; P. Geerlings ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 486 KB

The effect of electron correlation on the spherically averaged electron density p( r) and the radial density distribution function D(r), exhibiting the shell structure of atoms, is studied, using basis sets consisting of contracted Gaussians, for the atoms Li through Ar. These effects were shown to