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Multiphoton excitation of hyperspherical modes of H2O is simulated using the quasiresonant approximation (QRA) applied to a model of coupled Morse oscillators representing the two O–H stretches....
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Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD)?

J. Chem. Phys. 90, 3700 (1989); doi:10.1063/1.455827

Issue Date: 1 April 1989

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Gustavo E. Scuseria and Henry F. Schaefer III
Center for Computational Quantum Chemistry, School of Chemical Sciences, University of Georgia, Athens, Georgia 30602
It is shown that the recently proposed QCI method including all single and double substitutions has essentially the same computational requirements as the more complete CCSD approach. If properly formulated, the CCSD equations contain at most quadratic terms in the excitation amplitudes. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 21 October 1988; accepted 12 December 1988
Permalink: http://link.aip.org/link/?JCPSA6/90/3700/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • YEAR: 1988-89

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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REFERENCES (17)
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  1. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987)^
  2. J. Paldus, J. Čižek, and B. Jeziorski (preprint).
  3. R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981).
  4. J. Paldus, J. Čižek, and I. Shavitt, Phys. Rev. A 5, 50 (1972).
  5. (a) G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 75, 1284 (1981);
    6. (b) 76, 1910 (1982).
  6. G. E. Scuseria, C. L. Janssen, and H. F. Schaefer, J. Chem. Phys. 89, 7382 (1988).
  7. G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice, and H. F. Schaefer, J. Chem. Phys. 86, 2881 (1987).
  8. J. Gauss and D. Cremer, Chem. Phys. Lett. 150, 280 (1988).
  9. A. C. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee, and H. F. Schaefer, J. Chem. Phys. 87, 5361 (1987).
  10. G. E. Scuseria, T. J. Lee, and H. F. Schaefer, Chem. Phys. Lett. 130, 236 (1986).
  11. P. Pulay, S. Saebo, and W. Meyer, J. Chem. Phys. 81, 1901 (1984).
  12. S. Saebo and P. Pulay, J. Chem. Phys. 86, 914 (1987).
  13. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem. 14, 545 (1978).
  14. K. Raghavachari, J. A. Pople, and M. Head-Gordon, (preprint).
  15. Reference 14, p. 2.
  16. See, for example, G. Fitzgerald, S. J. Cole, and R. J. Bartlett, J. Chem. Phys. 85, 1701 (1986);
    17. R. J. Harrison and R. J. Bartlett, Int. J. Quantum Chem. 20, 437 (1986);
    J. F. Stanton, R. J. Bartlett, and W. N. Lipscomb, Chem. Phys. Lett. 138, 525 (1987);
    M. Rittby and R. J. Bartlett, J. Phys. Chem. 92, 3033 (1988);
    D. Magers, E. A. Salter, R. J. Bartlett, C. Salter, B. A. Hess, and L. J. Schaad, J. Am. Chem. Soc. 110, 3435 (1988);
    C. Sosa, J. Noga, and R. J. Bartlett, J. Chem. Phys. 88, 5974 (1988).
  17. A. C. Scheiner, G. E. Scuseria, and H. F. Schaefer, J. Am. Chem. Soc. 108, 8160 (1986);
    18. G. E. Scuseria, A. C. Scheiner, J. E. Rice, T. J. Lee, and H. F. Schaefer, Int. J. Quantum Chem. 21, 495 (1987);
    T. J. Lee, G. E. Scuseria, J. E. Rice, A. C. Scheiner, and H. F. Schaefer, Chem. Phys. Lett. 139, 134 (1987);
    G. E. Scuseria and H. F. Schaefer, ibid. 142, 354 (1987);
    146, 23 (1988);
    B. H. Besler, G. E. Scuseria, A. C. Scheiner, and H. F. Schaefer, J. Chem. Phys. 89, 360 (1988);
    H. Koch, G. E. Scuseria, A. C. Scheiner, and H. F. Schaefer, Chem. Phys. Lett. 149, 118 (1988);
    G. E. Scuseria and H. F. Schaefer, ibid. 148, 205 (1988);
    W. Thiel, G. E. Scuseria, H. F. Schaefer, and W. D. Allen, J. Chem. Phys. 89, 4965 (1988);
    R. S. Grev, G. E. Scuseria, A. C. Scheiner, H. F. Schaefer, and M. S. Gordon, J. Am. Chem. Soc. 110, 7337 (1988);
    T. J. Lee, J. E. Rice, G. E. Scuseria, and H. F. Schaefer, Theor. Chim. Acta (in press);
    G. E. Scuseria and H. F. Schaefer, J. Chem. Phys. (in press).

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