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Molecular application of the generalized symmetry adapted cluster theory

✍ Scribed by Shigeyoshi Yamamoto; Kimihiko Hirao

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 428 KB
Volume: 204
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)90015-s

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✦ Synopsis

The generalized version of the symmetry adapted cluster theory (GSAC) which has been developed recently is nearly sizeconsistent and applicable to general classes of nonclosed-shell systems. The generality and the accuracy of the method have been tested for the symmetric dissociation of H,O. The electron correlation energy and the excitation energy are compared with the full-C1 results.

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