DOI: 10.1063/1.3054300. Simplified CCSD(T)-F12 methods: Theory and benchmarks

Simplified CCSD(T)-F12 methods: Theory and benchmarks

10.1063/1.3054300

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The simple and efficient CCSD(T)-F12x approximations (x=a,b) we proposed in a recent communication [T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007)] are explained in more detail and extended to open-shell systems. Extensive benchmark calculations are presented, which demonstrate great improvements in basis set convergence for a wide variety of applications. These include reaction energies of both open- and closed-shell reactions, atomization energies, electron affinities, ionization potentials, equilibrium geometries, and harmonic vibrational frequencies. For all these quantities, results better than the AV5Z quality are obtained already with AVTZ basis sets, and usually AVDZ treatments reach at least the conventional AVQZ quality. For larger molecules, the additional cost for these improvements is only a few percent of the time for a standard CCSD(T) calculation. For the first time ever, total reaction energies with chemical accuracy are obtained using valence-double-ζ basis sets.

Bibliography

Knizia, G., Adler, T. B., & Werner, H.-J. (2009). Simplified CCSD(T)-F12 methods: Theory and benchmarks. The Journal of Chemical Physics, 130(5).

Authors 3

Gerald Knizia (first)
Thomas B. Adler (additional)
Hans-Joachim Werner (additional)

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See EPAPS Document No. E-JCPSA6-130-016902 for geometries, reference values, results using different values of γ and full inclusion of the |ix⟩⟨ix|+|xi⟩⟨xi| projector contributions in Eq. (28), larger RI basis sets, different extrapolation schemes, and a comparison with exact CCSD-F12 correlation energies and other methods. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
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Dates

Type	When
Created	16 years, 6 months ago (Feb. 2, 2009, 6:39 p.m.)
Deposited	2 years ago (July 31, 2023, 11:47 p.m.)
Indexed	2 days, 5 hours ago (Aug. 22, 2025, 12:48 a.m.)
Issued	16 years, 6 months ago (Feb. 2, 2009)
Published	16 years, 6 months ago (Feb. 2, 2009)
Published Online	16 years, 6 months ago (Feb. 2, 2009)
Published Print	16 years, 6 months ago (Feb. 7, 2009)

Funders 0

None

BibTeX

@article{Knizia_2009, title={Simplified CCSD(T)-F12 methods: Theory and benchmarks}, volume={130}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3054300}, DOI={10.1063/1.3054300}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Knizia, Gerald and Adler, Thomas B. and Werner, Hans-Joachim}, year={2009}, month=feb }

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