ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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
Additional Material:
1 Tab.
Type of Medium:
Electronic Resource
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