Coupled-cluster singles and doubles linear response (CCLR) calculations have been presented for frequency-dependent dipole polarizabilities and the results compared with the results from a CI-like approach to the equation of motion (EOMCC). The frequency-dependent polarizabilities are similar in the
Application of the coupled-cluster theory to atomic frequency-dependent polarizabilities
β Scribed by Z. W. Liu; H. P. Kelly
- Publisher
- Springer
- Year
- 1991
- Tongue
- English
- Weight
- 584 KB
- Volume
- 80
- Category
- Article
- ISSN
- 1432-2234
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π 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.
## Abstract The theory for the analytical energy gradients of excited electronic state described by equation of motion coupedβcluster method (EOMβCC) (Stanton, J Chem Phys, 1993, 99, 8840) has been generalized to molecules in solution within the polarizable continuum model (PCM) framework (MiertuΕ‘