𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Validity of the frozen-core approximation and pseudopotential theory for cohesive energy calculations

✍ Scribed by von Barth, U.; Gelatt, C. D.

Book ID
118183214
Publisher
The American Physical Society
Year
1980
Tongue
English
Weight
439 KB
Volume
21
Category
Article
ISSN
1098-0121

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

A cautionary note on the use of the froz
A cautionary note on the use of the frozen-core approximation for correlation energy calculations involving alkali metals
✍ Heinz Hofmann; Elke HΓΌnsele; Timothy Clark πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 275 KB πŸ‘ 2 views

Test calculations have shown that correlation energies calculated using the frozen-core approximation in programs, such as the Gaussian series, that assume the lowest MOs to be the core orbitals may be significantly in error. Some valence orbitals in systems involving the heavier alkali metals and e

The accuracy of the pseudopotential appr
The accuracy of the pseudopotential approximation: non-frozen-core effects for spectroscopic constants of alkali fluorides XF (X = K, Rb, Cs)
✍ Thierry Leininger; Andreas Nicklass; Wolfgang KΓΌchle; Hermann Stoll; Michael Dol πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 470 KB

The performance of large-core pseudopotentials (ECP), simulating X + cores (X = K, Rb, Cs), and corresponding core-polarization potentials (CPP) is critically analyzed in calculations for bond lengths re, dissociation energies D e, and vibrational frequencies to e of alkali fluorides XF. It is shown