Perturbation theory for open shell systems
✍ Scribed by Christopher Murray; Ernest R. Davidson
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 337 KB
- Volume
- 187
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
We extended the dynamic response theory in the Møller᎐Plesset Ž . Ž . perturbation theory MPPT based on the quasi-energy derivative QED method for closed-shell systems to that for open-shell systems. In this study we perform the Ž . calculations of frequency-dependent polarizabilities ␣ y; for nonde
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