Comparison of Multireference Møller−Plesset Theory and Time-Dependent Methods for the Calculation of Vertical Excitation Energies of Molecules†
✍ Scribed by Parac, Maja; Grimme, Stefan
- Book ID
- 115514021
- Publisher
- American Chemical Society
- Year
- 2002
- Tongue
- English
- Weight
- 78 KB
- Volume
- 106
- Category
- Article
- ISSN
- 1089-5639
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📜 SIMILAR VOLUMES
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.
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