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Localized orbitals in the coupled cluster singles and doubles model

✍ Scribed by William D. Laidig; George D. Purvis III; Rodney J. Bartlett

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
612 KB
Volume
22
Category
Article
ISSN
0020-7608

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πŸ“œ SIMILAR VOLUMES

Convergence of the coupled-cluster singl
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The convergence of coupled-cluster equations for several cases, CCD, CCSD, CCSDT-n and the full CCSDT is investigated. Comparisons are made between the reduced linear equation (RLE) method for accelerating convergence and simple geometric extrapolation techniques, and between energy and wavefunction

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## Abstract Total X‐ray scattering intensity Οƒ~ee~(__q__) is very sensitive to electron correlation effects. In this study Οƒ~ee~(__q__) of N~2~, CO, and N~2~O have been computed by the coupled cluster singles and doubles (CCSD) method and compared with configuration interaction singles and doubles