The dipole moment, polarizabilities and hyperpolarizabilities of Ne, Be, BH, CH+, CO and NNO have been determined using the coupled-cluster and Brueckner coupled-cluster methods. The effect of orbital relaxation on these properties has been investigated implicitly, by carrying out singles and double
Calculations of Molecular Properties in Hybrid Coupled-Cluster and Molecular Mechanics Approach
β Scribed by Hammond, J. R.; Valiev, M.; deJong, W. A.; Kowalski, K.
- Book ID
- 125887292
- Publisher
- American Chemical Society
- Year
- 2007
- Tongue
- English
- Weight
- 152 KB
- Volume
- 111
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
The unlinked cluster effects in limited CI calculations of drpole moments and polarizabflitres are estimated by using the appro%.natecorrections due to Davidson and Siegbabn. The results obtained for FH, HaO, NHa, and CHJ indicate that the limited CI results for molecular electric properties need to
The evaluation of the energy and analytical energy gradient of the new unitary coupled-cluster method, UCC(4), are described, and initial numerical results for this method are reported. UCC(4) energies. molecular geometries, vibrational frequencies, and &pole moments are compared with results given