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An efficient reformulation of the closed-shell coupled cluster single and double excitation (CCSD) equations
Abstract
The closed-shell CCSD equations are reformulated in order to achieve superior computational efficiency. Using a spin adaptation scheme based on the unitary group approach (UGA), we have obtained a new set of equations that greatly improves our previous formulation. Based on this scheme we have also derived equations for the closed-shell configuration interaction including all single and double excitations (CISD) case. Both methods have been implemented and tested. For a range of test cases the new CCSD method is more efficient than the earlier CCSD method. The new closed-shell CISD procedure is faster than the shape-driven (SD)GUGA algorithm and the new CCSD scheme is less than two times more computation intensive than SDGUGA CISD per iteration.
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Cited by
Hampel, C., Peterson, K. A., & Werner, H.-J. (1992) · Chemical Physics Letters · doi:10.1016/0009-2614(92)86093-w · Cited by 1,643
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Sun, Q., Zhang, X., Banerjee, S., Bao, P., Barbry, M., Blunt, N. S., Bogdanov, N. A., Booth, G. H., Chen, J., Cui, Z.-H., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0006074 · Cited by 1,259
Alexandrova, A. N., Boldyrev, A. I., Fu, Y.-J., Yang, X., Wang, X.-B., & Wang, L.-S. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1783276 · Cited by 271
Tossell, J. A. (2005) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2005.01.016 · Cited by 248
Can Single-Reference Coupled Cluster Theory Describe Static Correlation?
Bulik, I. W., Henderson, T. M., & Scuseria, G. E. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5b00422 · Cited by 161
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Metadata
- Authors
- Scuseria, G. E., Janssen, C. L., & Schaefer, H. F.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1988-12-15
- Volume
- 89
- Issue
- 12
- Pages
- 7382-7387
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1986055213
- Cited by
- 1,670
- References
- 0
- FWCI
- 6.96
- Type
- journal article
- Language
- en
- Open access
- closed
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- Scuseria, G. E., Janssen, C. L., & Schaefer, H. F. (1988). An efficient reformulation of the closed-shell coupled cluster single and double excitation (CCSD) equations. The Journal of Chemical Physics. https://doi.org/10.1063/1.455269
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