DOI: 10.1063/1.1780155. Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N2, F2, and CO

Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N2, F2, and CO

10.1063/1.1780155

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Using the coupled-cluster method, we have examined the contributions from the connected quadruple and quintuple virtual excitations to the harmonic vibrational frequencies and equilibrium bond distances of HF, N2, F2, and CO. Whereas the largest quadruples contributions are −18.8 cm−1 to the harmonic frequency of N2 and 0.43 pm to the bond distance of F2, the largest quintuples contributions are −3.9 cm−1 to the harmonic frequency of N2 and 0.03 pm to the bond distances of N2 and F2. As we improve the description by going from the coupled-cluster singles-and-doubles model with a perturbative triples correction [CCSD(T)] to the coupled-cluster singles-doubles-triples-and-quadruples model, the mean and maximum absolute errors in the calculated frequencies relative to experiment are reduced from 11.3 and 15.8 cm−1, respectively, to 3.2 and 4.7 cm−1; for the bond distances, the mean and maximum absolute errors are reduced from 0.16 and 0.47 pm, respectively, to 0.04 and 0.13 pm. The calculations presented here confirm previous observations that, to some extent, the relatively small errors in the CCSD(T) equilibrium bond distances and harmonic frequencies arise from a cancellation of errors in the approximate (perturbative) treatment of the connected triples and the neglect of higher-order connected excitations. Further inclusion of quintuples contributions, relativistic corrections, and adiabatic corrections reduces the mean and maximum absolute errors to 1.1 and 2.3 cm−1, respectively, for the harmonic frequencies and to 0.02 and 0.05 pm, respectively, for the bond distances.

Bibliography

Ruden, T. A., Helgaker, T., JÃ¸rgensen, P., & Olsen, J. (2004). Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N2,âF2, and CO. The Journal of Chemical Physics, 121(12), 5874â5884.

Authors 4

Torgeir A. Ruden (first)
Trygve Helgaker (additional)
Poul Jørgensen (additional)
Jeppe Olsen (additional)

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Dates

Type	When
Created	20 years, 11 months ago (Sept. 14, 2004, 8:26 p.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 7:32 p.m.)
Indexed	3 weeks, 2 days ago (Aug. 6, 2025, 8:02 a.m.)
Issued	20 years, 11 months ago (Sept. 22, 2004)
Published	20 years, 11 months ago (Sept. 22, 2004)
Published Print	20 years, 11 months ago (Sept. 22, 2004)

Funders 0

None

BibTeX

@article{Ruden_2004, title={Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N2, F2, and CO}, volume={121}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1780155}, DOI={10.1063/1.1780155}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ruden, Torgeir A. and Helgaker, Trygve and Jørgensen, Poul and Olsen, Jeppe}, year={2004}, month=sep, pages={5874–5884} }

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  "abstract": "<jats:p>Using the coupled-cluster method, we have examined the contributions from the connected quadruple and quintuple virtual excitations to the harmonic vibrational frequencies and equilibrium bond distances of HF, N2,\u2008F2, and CO. Whereas the largest quadruples contributions are \u221218.8 cm\u22121 to the harmonic frequency of N2 and 0.43 pm to the bond distance of F2, the largest quintuples contributions are \u22123.9 cm\u22121 to the harmonic frequency of N2 and 0.03 pm to the bond distances of N2 and F2. As we improve the description by going from the coupled-cluster singles-and-doubles model with a perturbative triples correction [CCSD(T)] to the coupled-cluster singles-doubles-triples-and-quadruples model, the mean and maximum absolute errors in the calculated frequencies relative to experiment are reduced from 11.3 and 15.8 cm\u22121, respectively, to 3.2 and 4.7 cm\u22121; for the bond distances, the mean and maximum absolute errors are reduced from 0.16 and 0.47 pm, respectively, to 0.04 and 0.13 pm. The calculations presented here confirm previous observations that, to some extent, the relatively small errors in the CCSD(T) equilibrium bond distances and harmonic frequencies arise from a cancellation of errors in the approximate (perturbative) treatment of the connected triples and the neglect of higher-order connected excitations. Further inclusion of quintuples contributions, relativistic corrections, and adiabatic corrections reduces the mean and maximum absolute errors to 1.1 and 2.3 cm\u22121, respectively, for the harmonic frequencies and to 0.02 and 0.05 pm, respectively, for the bond distances.</jats:p>",
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