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Open-shell coupled-cluster theory applied to atomic and molecular systems

✍ Scribed by Azizul Haque; Uzi Kaldor

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 390 KB
Volume: 117
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(85)85242-8

No coin nor oath required. For personal study only.

✦ Synopsis

The open-shell coupled-cluster method IS applied to 21 SIZG of C. 0, O2 and their ION_ Only two-electron excitations (T2) are taken into account Good agreement with experiment (better than 0.2 eV) is obtamed for the ten excitation enerwes and seven of the eight ionization potentials cakulaled. tie only exce?Iion bang neulral 0. IL is ConJectured that the omission of T, 1s responsible for this error.

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