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Configuration interaction with Xα orbitals. A CI and RSPT study of the ground and ionized states of the Be atom

✍ Scribed by G. De Alti; P. Decleva; A. Lisini

Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
364 KB
Volume
100
Category
Article
ISSN
0009-2614

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✦ Synopsis

Configuration-interaction calculations are carried out for the ground and ionized states of the Be atom with various bases of numerical Xo orbitals. These bases prove to be moderately effective for correlating, the outer shell, while no correlation involving the inner electrons is achieved_ This deticienq is attributed to the spatial nature of the virtual So orbitals.

It is well known that very poor convergence in CI expansions can be achieved by the use of Hartree-Fock @IF) virtual orbitals. This is generally attributed to the lack of cancellation of the self-energy term in the HF equations relative to the unoccupied orbitals, which leads to very diffuse, or even unbound, orbitals

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