Direct Calculation of Molecular Transition Energies by the Open-Shell Coupled-Cluster Method
作者： Uzi Kaldor , Sigalit Ben-Shlomo
DOI: 10.1007/978-1-4684-7424-4_21
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摘要: The exp(S) or coupled-cluster (CC) method1–5 has been used widely in recent years for ab initio electronic structure calculations closed-shell, non-degenerate systems, with highly satisfactory results.6 CCSD approximation,7 which single and double excitations are included to all orders, is usually employed; a few including the effect of triple (CCSDT) have appeared recently.8 theory becomes considerably more complicated when system interest cannot be described terms closed-shell structure. A variety multireference, open-shell (OSCC) formulations, designed handle such situations, described.9–23
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