Nonstationary perturbation theory for open-shell molecules
β 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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π SIMILAR VOLUMES
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
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