Explicitly-correlated ring-coupled-cluster-doubles theory: Including exchange for computations on closed-shell systems

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Explicitly-correlated ring-coupled-cluster-doubles theory: Including exchange for computations on closed-shell systems

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作者：Anna-Sophia Hehn ; Christof Holzer ; Wim Klopper ; ^{klopper@kit.edu" class="auth_mail" title="E-mail the corresponding author}
关键词：Slater-type geminals ; Coupled-cluster theory ; Ring diagrams ; Exchange diagrams ; Random-phase approximation ; Symmetry-adapted perturbation theory ; Dispersion interaction
刊名：Chemical Physics
出版年：2016
出版时间：10 November 2016
年：2016
卷：479
期：Complete
页码：160-169
全文大小：767 K

文摘

•: Ring-coupled-cluster-doubles approach now implemented with exchange terms.
•: Ring-coupled-cluster-doubles approach now implemented with F12 functions.
•: Szabo–Ostlund scheme (SO2) implemented for use in SAPT.
•: Fast convergence to the limit of a complete basis.
•: Implementation in the TURBOMOLE program system.

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