A coupled cluster polarization propagator method applied to CH+
β Scribed by Geertsen, Jan; Oddershede, Jens
- Book ID
- 125860349
- Publisher
- American Institute of Physics
- Year
- 1986
- Tongue
- English
- Weight
- 677 KB
- Volume
- 85
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.451156
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π SIMILAR VOLUMES
A recently derived coupled-cluster doubles polarization propagator approximation (CCDPPA) for excitation energies and transition moments is extended to the calculation of nuclear spin-spin coupling constants. As expected, in cases where the perturbation is small (e.g. C2H2) the difference between re
The potential energy surface for the dissociation of methane CH .-rCH; +H' is investigated using many-body perturbation theory (MBPT) and coupled-cluster (CC) methods including full CCSDT. Full fourth-order MBPT(4) based upon an unrestricted HartreeeFock reference function shows the characteristic r