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Many body perturbation methods in a discrete orbital basis: Application to CH4 and Ne (1976)

Prime, Sally ; Robb, Michael A.

Springer

Theoretical chemistry accounts 42 (1976), S. 181-192

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Details

ISSN: 1432-2234

Schlagwort(e): Ne ; CH4 ; Many body perturbation theory

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract Discrete basis many body perturbation calculations have been performed on Ne and CH4 in a basis which mimics Boys' oscillator orbitals. The L-shell correlation energy obtained for Ne was −0.347 which is to be compared with the best numerical basis many body perturbation result of −0.336 ± 0.01 obtained by Lee, Dutta and Das and the best variational result of −0.322 obtained by Sasaki and Yoshimine. An analysis of 3- and 4-body corrections (pair-pair repulsions) and the effects of many body EPV renormalization for both localized and canonical SCF orbitals is presented.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00547072

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