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A correlation study of Li ground state by the MCHF procedure

✍ Scribed by Charlotte Froese Fischer

Book ID
104578634
Publisher
John Wiley and Sons
Year
1975
Tongue
English
Weight
572 KB
Volume
9
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Results are reported for multiconfiguration Hartree–Fock studies of correlation in the lithium ground state, which maintain orthogonality of orbitals within a configuration.

It is shown that when the 1__s__‐ and 2__s__‐orbitals are fixed at their Hartree–Fock value, configurations for which Brillouin's theorem holds may be important, particularly for atomic properties other than energy. The Fermi contact term is considered as an example.

πŸ“œ SIMILAR VOLUMES

The influence of linked correlation term
The influence of linked correlation terms for the Li ground state
✍ Heinz Kleindienst; Stefan Beutner πŸ“‚ Article πŸ“… 1989 πŸ› Elsevier Science 🌐 English βš– 221 KB

Using the method of superposition of correlated configurations, the contribution of linked correlation terms to the Li groundstate energy is calculated to be 14 bhartree. Consequently consideration of these terms lowered the upper bound from -7.478044 to -7.478058 hartree. This is the lowest upper b