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The orbital-specific-virtual local coupled cluster singles and doubles method

✍ Scribed by Yang, Jun; Chan, Garnet Kin-Lic; Manby, Frederick R.; Schütz, Martin; Werner, Hans-Joachim

Book ID
118151425
Publisher
American Institute of Physics
Year
2012
Tongue
English
Weight
573 KB
Volume
136
Category
Article
ISSN
0021-9606

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📜 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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A reformulated set of equations for the closed-shell singles and doubles couple&luster (CCSD ) method is presented. A computational cost of f&t: +7n$zi + ln# for the n6 steps is obtained, where n, is the number of virtual molecular orbitals included in the CCSD procedure, n, is the number of doubly