Application of Local Second-Order Møller–Plesset Perturbation Theory to the Study of Structures in Solution
✍ Scribed by Dieterich, Johannes M.; Oliveira, João C. A.; Mata, Ricardo A.
- Book ID
- 115446175
- Publisher
- American Chemical Society
- Year
- 2012
- Tongue
- English
- Weight
- 873 KB
- Volume
- 8
- Category
- Article
- ISSN
- 1549-9618
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The QED-MP2 model based on the quasi-energy derivative method in the second-order Moller-Plesset perturbation theory is formulated, and frequency-dependent (dynamic) polarizabilities [a(-w; o~)] for H20 and NH3 are calculated. Dynamic polarizabilities obtained for HzO agree with experimental values.
The complete active space spin-free state-specific multireference Møller-Plesset perturbation theory (SS-MRMPPT) based on the Rayleigh-Schrödinger expansion has proved to be very successful in describing electronic states of model and real molecular systems with predictive accuracy. The SS-MRMPPT me
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