State-selective multi-reference coupled-
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Piotr Piecuch; Ludwik Adamowicz
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Article
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1994
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Elsevier Science
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English
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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