Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 131, Issue 11, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3218842
Keywords
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Funding
- Chemical Sciences, Geo-sciences and Biosciences Division
- Office of Basic Energy Sciences
- Office of Science
- U. S. Department of Energy [DE-FG02-01ER15228]
- National Science Foundation's Graduate Research Fellowship
- U.S. Department of Energy (DOE) [DE-FG02-01ER15228] Funding Source: U.S. Department of Energy (DOE)
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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. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3218842]
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