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• W2079497986 abstract "A multilevel extension of the local correlation “cluster-in-molecule” (CIM) framework, which enables one to combine different quantum chemistry methods to treat different regions in a large molecular system without splitting it into ad hoc fragments and saturating dangling bonds, is proposed. The resulting schemes combine higher-level methods, such as the completely renormalized coupled-cluster (CC) approach with singles, doubles, and noniterative triples, termed CR-CC(2,3), to treat the reactive part of a large molecular system, and lower-order methods, such as the second-order Møller−Plesset perturbation theory (MP2), to handle the chemically inactive regions. The multilevel CIM-CC/MP2 approaches preserve the key features of all CIM methods, such as the use of orthonormal localized orbitals and coarse-grain parallelism, while substantially reducing the already relatively low costs of the single-level CIM-CC calculations. Illustrative calculations include bond breaking in dodecane and the reactions of the bis(2,4,4-trimethylpentyl)dithiophosphinic acid with one and two water molecules." @default.
• W2079497986 created "2016-06-24" @default.
• W2079497986 creator A5036199301 @default.
• W2079497986 creator A5089205285 @default.
• W2079497986 date "2010-05-24" @default.
• W2079497986 modified "2023-10-18" @default.
• W2079497986 title "Multilevel Extension of the Cluster-in-Molecule Local Correlation Methodology: Merging Coupled-Cluster and Møller−Plesset Perturbation Theories" @default.
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• W2079497986 doi "https://doi.org/10.1021/jp1038738" @default.
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• W2079497986 hasPublicationYear "2010" @default.
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