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- W2054906373 abstract "The linear scaling local correlation approach, termed “cluster-in-molecule” (CIM), is extended to the coupled-cluster (CC) theory with singles and doubles (CCSD) and CC methods with singles, doubles, and noniterative triples, including CCSD(T) and the completely renormalized CR-CC(2,3) approach. The resulting CIM-CCSD, CIM-CCSD(T), and CIM-CR-CC(2,3) methods are characterized by (i) the linear scaling of the CPU time with the system size, (ii) the use of orthonormal orbitals in the CC subsystem calculations, (iii) the natural parallelism, (iv) the high computational efficiency, enabling calculations for much larger systems and at higher levels of CC theory than previously possible, and (v) the purely noniterative character of local triples corrections. By comparing the results of the canonical and CIM-CC calculations for normal alkanes and water clusters, it is shown that the CIM-CCSD, CIM-CCSD(T), and CIM-CR-CC(2,3) approaches accurately reproduce the corresponding canonical CC correlation and relative energies, while offering savings in the computer effort by orders of magnitude." @default.
- W2054906373 created "2016-06-24" @default.
- W2054906373 creator A5014886144 @default.
- W2054906373 creator A5028771951 @default.
- W2054906373 creator A5036199301 @default.
- W2054906373 creator A5089205285 @default.
- W2054906373 date "2009-09-18" @default.
- W2054906373 modified "2023-10-14" @default.
- W2054906373 title "Local correlation calculations using standard and renormalized coupled-cluster approaches" @default.
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