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A simple and efficient CCSD(T)-F12 approximation
Abstract
A new explicitly correlated CCSD(T)-F12 approximation is presented and tested for 23molecules and 15 chemical reactions. The F12 correction strongly improves the basis set convergence of correlation and reaction energies. Errors of the Hartree-Fock contributions are effectively removed by including MP2 single excitations into the auxiliary basis set. Using aug-cc-pVTZ basis sets the CCSD(T)-F12 calculations are more accurate and two orders of magnitude faster than standard CCSD(T)/aug-cc-pV5Z calculations.
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Citations
Cited by
Alecu, I. M., Zheng, J., Zhao, Y., & Truhlar, D. G. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100326h · Cited by 1,667
Explicitly Correlated R12/F12 Methods for Electronic Structure
Kong, L., Bischoff, F. A., & Valeev, E. F. (2012) · Chemical Reviews · doi:10.1021/cr200204r · Cited by 509
Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications
Řezáč, J., & Hobza, P. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00526 · Cited by 455
Neese, F., & Valeev, E. F. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct100396y · Cited by 409
Hättig, C., Tew, D. P., & Köhn, A. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3442368 · Cited by 310
Metadata
- Authors
- Adler, T. B., Knizia, G., & Werner, H.-J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2007-12-14
- Volume
- 127
- Issue
- 22
- Pages
- 221106-221106
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1998970054
- Cited by
- 2,001
- References
- 0
- FWCI
- 20.17
- Type
- journal article
- Language
- en
- Open access
- closed
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- Adler, T. B., Knizia, G., & Werner, H.-J. (2007). A simple and efficient CCSD(T)-F12 approximation. The Journal of Chemical Physics. https://doi.org/10.1063/1.2817618
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