The effect of correlation energy on the relative stability of different structures and dissociation products of complex lithium beryllohydrides has been investigated. The adequacy of the method employed (third-order Moller-Plesset perturbation theory) and the basis set dependence have been assessed.
โฆ LIBER โฆ
Influence of electronic correlation inab initiocalculations of relative energy characteristics of hydrides of light elements
โ Scribed by A. S. Zyubin; G. M. Chaban; A. A. Gorbik; O. P. Charkin
- Book ID
- 104933873
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1986
- Tongue
- English
- Weight
- 470 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0022-4766
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## Abstract The influence of electronic exchange and correlation on pseudopotential calculations is discussed within the framework of Harrison's first principles pseudopotential formalism. The Xฮฑ local exchange and correlation approximation is used for the calculation of the core states and for the