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Local treatment of electron correlation in coupled cluster theory
Abstract
The closed-shell coupled cluster theory restricted to single and double excitation operators (CCSD) is formulated in a basis of nonorthogonal local correlation functions. Excitations are made from localized molecular orbitals into subspaces (domains) of the local basis, which strongly reduces the number of amplitudes to be optimized. Furthermore, the correlation of distant electrons can be treated in a simplified way (e.g., by MP2) or entirely neglected. It is demonstrated for 20 molecules that the local correlation treatment recovers 98%–99% of the correlation energy obtained in the corresponding full CCSD calculation. Singles-doubles configuration interac- tion (CISD), quadratic configuration interaction (QCISD), and Mo/ller–Plesset perturbation theory [MP2, MP3, MP4(SDQ)] are treated as special cases.
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Citations
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
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
Local perturbative triples correction (T) with linear cost scaling
Schütz, M., & Werner, H.-J. (2000) · Chemical Physics Letters · doi:10.1016/s0009-2614(00)00066-x · Cited by 329
Self-citationJanet, J. P., Liu, F., Nandy, A., Duan, C., Yang, T., Lin, S., & Kulik, H. J. (2019) · Inorganic Chemistry · doi:10.1021/acs.inorgchem.9b00109 · Cited by 114
Vogt-Geisse, S., Mata, R. A., & Toro-Labbé, A. (2017) · Physical Chemistry Chemical Physics · doi:10.1039/c7cp00809k · Cited by 5
Metadata
- Authors
- Hampel, C., & Werner, H.-J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1996-04-22
- Volume
- 104
- Issue
- 16
- Pages
- 6286-6297
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2080942482
- Cited by
- 767
- References
- 1
- FWCI
- 9.36
- Type
- journal article
- Language
- en
- Open access
- closed
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- Hampel, C., & Werner, H.-J. (1996). Local treatment of electron correlation in coupled cluster theory. The Journal of Chemical Physics. https://doi.org/10.1063/1.471289
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