Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
   
 
 
 
Previous Article
Random tempering of Gaussian-type geminals. III. Coupled pair calculations on lithium hydride and beryllium
We use random tempering formulas and a sorting procedure to produce basis sets of explicitly correlated Gaussian-type geminals for the calculation of the coupled pair energies of the beryllium atom an...
Next Article
Theoretical study of the valence photoelectron spectrum of ozone: An analysis of correlation effects and configuration interaction (CI) model spaces
Minimal basis set CI calculations with different configuration spaces including full CI are compared for the ground and ionized states of O3. A double inversion with respect to the Koopmans Theorem (K...

A systematic theoretical study of harmonic vibrational frequencies: The single and double excitation coupled cluster (CCSD) method

J. Chem. Phys. 89, 360 (1988); doi:10.1063/1.455477

Issue Date: 1 July 1988

You are not logged in to this journal. Log in

Brent H. Besler
Department of Chemistry, University of California, Berkeley, California 94720

Gustavo E. Scuseria, Andrew C. Scheiner, and Henry F. Schaefer III
Center for Computational Quantum Chemistry, School of Chemical Sciences, University of Georgia, Athens, Georgia 30602
Recently developed analytic CCSD gradient methods have been used to predict the harmonic vibrational frequencies of six molecules: CH4, NH<sup> + </sup><sub>4</sub>, HCN, C2H2, HNC, and CO2. In every case a double zeta plus polarization (DZ+P) basis set of size C,N,O(9s5p1d/4s2p1d), H(4s1p/2s1p) was used. Previous analogous studies of H2O, H2CO, and NH3 are extended to form a statistical base of nine molecules. For these molecules 28 harmonic vibrational frequencies (out of total of 35 fundamentals) are thought to be known from experiment. The average errors with respect to experiment were found to be 9.1% (DZ+P self-consistent field), 3.7% (DZ+P configuration interaction including single and double excitations), and 2.2% (DZ+PCCSD). These statistics should provide guidance for the use of the CCSD method in situations where experimental vibrational frequencies are not available. Infrared intensities are also compared with available experimental data. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 15 February 1988; accepted 25 March 1988
Permalink: http://link.aip.org/link/?JCPSA6/89/360/1
BUY THIS ARTICLE   (US$28)
Download PDF (607 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 33.10.Gx
    Molecular spectra and interactions of molecules with photons Calculation of molecular spectra Vibrational analysis
  • 33.20.Ea
    Molecular spectra and interactions of molecules with photons Molecular spectra, grouped by wavelength ranges Infrared spectra
  • 33.70.Fd
    Molecular spectra and interactions of molecules with photons Intensities and shapes of molecular spectral lines and bands Lifetimes, absolute and relative line and band intensities
  • YEAR: 1988

RELATED DATABASES


To view database links for this article,
you need to log in.
To view database links for this article,
you need to log in.

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (27)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. H. F. Schaefer, Quantum Chemistry. The Development of Ab Initio Methods in Molecular Electronic Structure Theory (Clarendon, Oxford, 1984).
  2. P. Pulay, Mol. Phys. 17, 197 (1969);
  3. , 18, 473 (1970);
  4. 21, 329 (1971).
  5. B. R. Brooks, W. D. Laidig, P. Saxe, J. D. Goddard, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 72, 4652 (1980);
    6. R. Krishnan, H. B. Schlegel, and J. A. Pople, ibid. 72, 4654 (1980).
  6. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem. Symp. 13, 225 (1979).
  7. G. Fitzgerald, R. J. Harrison, W. D. Laidig, and R. J. Bartlett, Chem. Phys. Lett. 117, 433 (1985).
  8. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
  9. A. C. Schemer, ?G. E. Scuseria, J. E. Rice, T. J. Lee, and H. F. Schaefer, J. Chem. Phys. 87, 5361 (1987).
  10. G. E. Scuseria, A. C. Scheiner, J. E. Rice, T. J. Lee, and H. F. Schaefer, Int. J. Quantum Chem. Symp. 21, 495 (1987).
  11. Y. Yamaguchi and H. F. Schaefer, J. Chem. Phys. 73, 2310 (1980).
  12. S. Huzinaga, J. Chem. Phys. 42, 1293 (1965).
  13. T. H. Dunning, J. Chem. Phys. 55, 717 (1971).
  14. P. Saxe, D. J. Fox, H. F. Schaefer, and N. C. Handy, J. Chem. Phys. 77, 5584 (1982);
    15. J. E. Rice, R. D. Amos, N. C. Handy, T. J. Lee, and H. F. Schaefer, ibid. 85, 963 (1986).
  15. P. R. Taylor, Sixth American Conference on Theoretical Chemistry, Gull Lake, Minnesota, July 26–31, 1987.
  16. E. D. Simandiras, J. E. Rice, T. J. Lee, R. D. Amos, and N. C. Handy, J. Chem. Phys. 88, 3187 (1988).
  17. E. D. Simandiras, R. D. Amos, and N. C. Handy, Chem. Phys. Lett. 133, 324 (1987).
  18. T. J. Lee, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 87, 7062 (1987).
  19. Y. Yamaguchi, M. Frisch, J. Gaw, H. F. Schaefer, and J. S. Binkley, J. Chem. Phys. 84, 2262 (1986).
  20. R. D. Amos, J. Chem. Soc. Faraday Trans. 2 83, 1595 (1987).
  21. N. C. Handy, J. F. Gaw, and E. D. Simandiras, J. Chem. Soc. Faraday Trans. 2 83, 1577 (1987).
  22. (a) A. G. Maki and R. L. Sams, J. Chem. Phys. 75, 4178 (1981);
    23. (b) J. B. Burkholder, A. Sinha, P. D. Hammer, and C. J. Howard, J. Mol. Spectrosc. 126, 72 (1987).
  23. E. Schafer, R. J. Saykally, and A. G. Robiette, J. Chem. Phys. 80, 3969 (1984).
  24. See, for example, H. Romanowski, J. M. Bowman, and L. B. Harding, J. Chem. Phys. 82, 4155 (1985).
  25. W. Meyer, Int. J. Quantum Chem. Symp. 5, 341 (1971);
    26. J. Chem. Phys. 58, 1017 (1973).
  26. J. Cizek, J. Chem. Phys. 45, 4256 (1966).
  27. W. Meyer, Theor. Chim. Acta 35, 277 (1974);
    28. W. Meyer and P. Rosmus, J. Chem. Phys. 63, 2356 (1975);
    66, 13 (1977).
  28. See, for example, P. Botschwina, Chem. Phys. 81, 73 (1983).
  29. P. Pulay and W. Meyer, J. Mol. Spectrosc. 40, 59 (1971);
    30. W. Meyer and P. Pulay, J. Chem. Phys. 56, 2109 (1972);
    P. Pulay and W. Meyer, J. Chem. Phys. 57, 3337 (1972).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics