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Unitary-group-based open-shell coupled-cluster method with corrections for connected triexcited clusters. I. Theory (1998)

Li, Xiangzhu ; Paldus, Josef

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 70 (1998), S. 65-75

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Details

ISSN: 0020-7608

Schlagwort(e): Chemistry ; Theoretical, Physical and Computational Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: Unitary-group-based perturbation theory for both low and high spin open-shell systems is employed to obtain perturbative corrections for the contribution of the connected triexcited clusters as well as of pseudo-doubles (three-body doubles), within the framework of the unitary-group-based coupled-cluster method with interacting singles and doubles [UGA-CCSD(is)]. A set of triple excitation operators, generating orthonormal triply excited configurations, which can be employed in both noniterative and iterative coupled-cluster calculations involving connected triexcited clusters, is constructed and various schemes for perturbative triple corrections are introduced. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 65-75, 1998

Zusätzliches Material: 1 Tab.

Materialart: Digitale Medien

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