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 Ε½ . two-body excitations SU-CCSD were performed for the H4 model, which offers a straightforward way of representing any symmetry-adapted
Dependence of state-universal coupled-cluster energies on the model-space-defining orbitals for states of varying quasidegeneracy
β Scribed by K. Jankowski; L. Meissner; K. Rubiniec
- Book ID
- 114141548
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 144 KB
- Volume
- 547
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
The impact of the choice of molecular orbital sets on the results of the Ε½ 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,
The impact of the choice of molecular orbital sets on the results of Ε½ . single-reference-state coupled-cluster CC methods was studied for the H4 model. This model offers a straightforward way of taking into account all possible symmetry-adapted orbitals. Moreover, the degree of quasi-degeneracy of
The impact of the choices of the complete model space (CMS) and of the orbital basis set on the existence, attainability, and properties of the nonstandard solutions of the valence-universal coupled-cluster (VU-CC) methods has been studied for the case of nonlinear equations corresponding to the ato