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Nonstationary perturbation theory for open-shell molecules

✍ Scribed by Yu. B. Malykhanov


Book ID
112362276
Publisher
Springer
Year
1985
Tongue
English
Weight
612 KB
Volume
21
Category
Article
ISSN
0040-5760

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πŸ“œ SIMILAR VOLUMES


Construction of open shell perturbation
✍ E.R. Davidson πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 541 KB

Various forms of multi-reference perturbation theory, including our recently suggested 'invariant' form are compared for some diatomic supermolecules. While the 'invariant' zeroth-order Hamiltonian is not the direct sum of the zeroth-order fragment Hamiltonians, the size consistency errors in the fi

Low-spin open-shell perturbation theory
✍ Jamie S. Andrews; Christopher W. Murray; Nicholas C. Handy πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 575 KB

A perturbation theory appropriate for low-spin open-shell systems introduced by Murray and Davidson is investigated at second order. Matrix formulas are given and applications to NH, OH+, Oz. CH2 and H&O are reported. The results suggest that this perturbation theory is eauivalent in accuracy to tho