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Local correlation calculations using standard and renormalized coupled-cluster approaches
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.
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Cites
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
Krishnan, R., Binkley, J. S., Seeger, R., & Pople, J. A. (1980) · The Journal of Chemical Physics · doi:10.1063/1.438955 · Cited by 17,772
Cited by
Riley, K. E., Pitoňák, M., Jurečka, P., & Hobza, P. (2010) · Chemical Reviews · doi:10.1021/cr1000173 · Cited by 759
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
Liakos, D. G., Sparta, M., Kesharwani, M. K., Martin, J. M. L., & Neese, F. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/ct501129s · Cited by 697
Saitow, M., Becker, U., Riplinger, C., Valeev, E. F., & Neese, F. (2017) · The Journal of Chemical Physics · doi:10.1063/1.4981521 · Cited by 423
Metadata
- Authors
- Li, W., Piecuch, P., Gour, J. R., & Li, S.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2009-09-18
- Volume
- 131
- Issue
- 11
- Pages
- 114109-114109
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2054906373
- Cited by
- 241
- References
- 1
- FWCI
- 9.85
- Type
- journal article
- Language
- en
- Open access
- closed
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- Li, W., Piecuch, P., Gour, J. R., & Li, S. (2009). Local correlation calculations using standard and renormalized coupled-cluster approaches. The Journal of Chemical Physics. https://doi.org/10.1063/1.3218842
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