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Self-consistent perturbation theory for conjugated molecules

✍ Scribed by A. T. Amos; G. G. Hall

Publisher
Springer
Year
1966
Tongue
English
Weight
482 KB
Volume
6
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES

Self-consistent perturbation thèory
Self-consistent perturbation thèory
✍ R. McWeeny πŸ“‚ Article πŸ“… 1968 πŸ› Elsevier Science 🌐 English βš– 202 KB

The relationship of different formulations of SCF perturbation theory is clarified. and the closed-she11 theory is extended to the open-sheil case.

Size-consistent self-consistent combinat
Size-consistent self-consistent combination of selected CI and perturbation theory
✍ J. Meller; J.L. Heully; J.P. Malrieu πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 642 KB

The present work proposes a consistent combination of two recently reported computational schemes, namely a size-consistent selected CI and a non-divergent second-order perturbation evaluation. The method treats large doubles (and any set of higher excited determinants) in a variational manner and t