The total ener=g of Ne2 has been calculated in two realizations of the XCY model. Both the full non-muffii-tin correction to the 31s Xa result and a high-precision LCAO Xcc give overbindin,, 0 cor&ming an earlier. less-inclusive result. Local density treatments of exchange and correlation in many-el
The placement of the outer sphere in muffin: Tin Xα calculations
✍ Scribed by P. Senn
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 166 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0097-8485
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## A representative SCF Xa calculanon IS presented for ClO, usmg dummy spheres III an attempt to unprove the formal mterspherc region where the potential IS taken to be a constant. Such spheres appear to have mimmal effect on all derrved quantltles, howeber.
It Ius recently been established that physiul realism of the resu!ts can be irnprov-d within the framework of the self-consistent statist&l exctiange multiple scattering wave method if the atomic spheres are allowed to overkp. Here we report that by semi-empirically adjust% the overlap of the atomic
SCF-Xa-SW calculations of structure parameters, normal-stretching-vibration frequencies and ionization energies of the small molecules NZ, Oz. F2, CO, CH2 and NH3 have been performed using the atomic-sphere radii determined by a technique previously proposed on the basis of optimization of the viria