A comparative study of different approximations in the coupled-cluster method
✍ Scribed by Stanislav Biskupič; Martina Bittererová; Vladimír Kvasnička
- Book ID
- 107736466
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 313 KB
- Volume
- 191
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
The approximate coupled cluster doubles (ACCD) approximation is tested, both at the infinite-order level and at fourth order of many-body perturbation theory. It is found that in the presence of strong pair coupling, i.e. for most molecules, there is a substantial deviation between the ACCD and the
The impact of the choice of molecular orbital sets on the results of the Ž valence-universal coupled cluster method involving up to three-body amplitudes VU-. CCSDT was studied for the H4 model. This model offers a straightforward way of representing all possible symmetry-adapted orbitals. Moreover,
Model studies of the impact of the choice of molecular orbital sets on the accuracy of the results of the state-universal coupled-cluster method involving one-and Ž . two-body excitations SU-CCSD were performed for the H4 model, which offers a straightforward way of representing any symmetry-adapted