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Molecular-orbital-self-consistent-field cluster model of H_{2}O adsorption on copper

โœ Scribed by Ribarsky, M.; Luedtke, W.; Landman, Uzi


Book ID
111891683
Publisher
The American Physical Society
Year
1985
Tongue
English
Weight
237 KB
Volume
32
Category
Article
ISSN
1098-0121

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The recently developed state-selective (SS) multi-reference (MR) coupled-cluster (CC) method is applied to a prototype molecular system composed of eight hydrogen atoms. To obtain a better description of the zeroth-order wavefunction in the quasidegenerate region, we employ orbitals resulting from t