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Physical interpretation and evaluation of the Kohn–Sham and Dyson components of the epsilon–I relations between the Kohn–Sham orbital energies and the ionization potentials
Theoretical and numerical insight is gained into the –I relations between the Kohn–Sham orbital energies i and relaxed vertical ionization potentials (VIPs) Ij, which provide an analog of Ko...
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Nine-dimensional quantum molecular dynamics simulation of intramolecular vibrational energy redistribution in the CHD3 molecule with the help of coupled coherent states
A previously developed method of coupled coherent states (CCS) is applied to the simulation of intramolecular vibrational energy redistribution in the CHD3 molecule. All nine modes are taken into acco...

Automated calculation of fundamental frequencies: Application to AlH3 using the coupled-cluster singles-and-doubles with perturbative triples method

J. Chem. Phys. 119, 1951 (2003); doi:10.1063/1.1583671

Issue Date: 22 July 2003

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T. A. Ruden
Department of Chemistry, University of Oslo, Box 1033 Blindern, N-0315 Oslo, Norway
Department of Chemistry and Biochemistry and San Diego Supercomputer Center, University of California, San Diego, La Jolla, California 92093-0505

P. R. Taylor
Department of Chemistry and Biochemistry and San Diego Supercomputer Center, University of California, San Diego, La Jolla, California 92093-0505

T. Helgaker
Department of Chemistry, University of Oslo, Box 1033 Blindern, N-0315 Oslo, Norway
An automated scheme for calculating numerical derivatives of functions is presented and applied to the Taylor expansion of potential energy surfaces. The computational cost is reduced by invoking the symmetry properties of noncubic groups. The scheme is applied to the quartic force field of isotopomers of AlH3 by numerical differentiation of the CCSD(T) energy, using the cc-pCVQZ basis for the harmonic part of the potential and the cc-pCVTZ basis for the anharmonic part. From this force field, zero-order vibrational corrections to the geometry and the fundamental frequencies are calculated by second-order perturbation theory. The results are compared with experiment and previous calculations. ©2003 American Institute of Physics.
History: Received 21 May 2002; accepted 25 April 2003
Permalink: http://link.aip.org/link/?JCPSA6/119/1951/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.20.Tp
    Vibrational analysis (molecular spectra)
  • 31.15.Dv
    Coupled cluster theory (atoms and molecules)
  • YEAR: 2003

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0021-9606 (print)   1089-7690 (online)
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REFERENCES (64)
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For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. D. F. Zetik and F. A. Matsen, J. Mol. Spectrosc. 24, 122 (1967).
  2. P.-O. Åstrand, K. Ruud, and D. Sundholm, Theor. Chem. Acc. 103, 365 (2000).
  3. J. K. Cashion, J. Chem. Phys. 39, 1872 (1963).
  4. C. W. Kern and R. L. Matcha, J. Chem. Phys. 49, 2081 (1968).
  5. W. C. Ermler and C. W. Kern, J. Chem. Phys. 55, 4851 (1971).
  6. B. J. Krohn, W. C. Ermler, and C. W. Kern, J. Chem. Phys. 60, 22 (1974).
  7. P.-O. Åstrand, K. Ruud, and P. Taylor, J. Chem. Phys. 112, 2655 (2000).
  8. S. Skokov, K. A. Peterson, and J. M. Bowman, J. Chem. Phys. 109, 2662 (1998).
  9. W. M. Klopper, M. Quack, and M. A. Suhm, J. Chem. Phys. 108, 10096 (1998).
  10. W. M. Klopper, T. A. Ruden, and M. Quack (unpublished).
  11. K. R. Ruud, P.-O. Åstrand, and P. R. Taylor, J. Chem. Phys. 112, 2668 (2000).
  12. G. H. Chaban, J. O. Jung, and R. B. Gerber, J. Chem. Phys. 111, 1823 (1999).
  13. J. O. Jung and R. B. Gerber, J. Chem. Phys. 105, 10682 (1996).
  14. J. O. Jung and R. B. Gerber, J. Chem. Phys. 105, 10332 (1996).
  15. R. J. Harrison, G. B. Fitzgerald, W. D. Laidig, and R. J. Bartlett, Chem. Phys. Lett. 124, 291 (1986).
  16. H. Koch, H. J. A. Jensen, P. Jørgensen, T. Helgaker, G. E. Scuseria, and H. F. Schaefer, Chem. Phys. Lett. 102, 4924 (1990).
  17. J. Gauss and J. F. Stanton, Chem. Phys. Lett. 276, 70 (1997).
  18. P. G. Szalay, J. Gauss, and J. F. Stanton, Theor. Chem. Acc. 100, 5 (1998).
  19. K. Aarset, A. G. Csaszar, E. L. Sibert III, W. D. Allen, H. F. Schaefer III, and W. Klopper, J. Chem. Phys. 112, 4053 (2000).
  20. P. E. Maslen, N. C. Handy, R. D. Amos, and D. Jayatilaka, J. Chem. Phys. 97, 4233 (1992).
  21. D. Jayatilaka, P. E. Maslen, R. D. Amos, and N. C. Handy, Mol. Phys. 75, 271 (1992).
  22. P. E. Maslen, D. Jayatilaka, S. M. Colwell, R. D. Amos, and N. C. Handy, J. Chem. Phys. 95, 7409 (1991).
  23. S. M. Colwell, D. Jayatilaka, P. E. Maslen, R. D. Amos, and N. C. Handy, Int. J. Quantum Chem. 40, 179 (1991).
  24. DALTON, a molecular electronic structure program, Release 1.2 (2001), written by T. Helgaker, H. J. Aa. Jensen, P. Jørgensen et al.
  25. T. U. Helgaker, J. Almlöf, H. J. Aa. Jensen, and P. Jørgensen, J. Chem. Phys. 84, 6266 (1986).
  26. K. Hald, A. Halkier, P. Jørgensen, S. Coriani, C. Hättig, and T. Helgaker, J. Chem. Phys. 118, 2985 (2003).
  27. J. F. Stanton, C. L. Lopreore, and J. Gauss, J. Chem. Phys. 108, 7190 (1988).
  28. J. F. Stanton and J. Gauss, Int. Rev. Phys. Chem. 19, 61 (2000).
  29. P. Taylor, in Lecture Notes in Quantum Chemistry, Lecture notes in Chemistry, edited by B. O. Roos (Springer, Berlin, 1992).
  30. J. F. Stanton, Int. J. Quantum Chem. 39, 19 (1991).
  31. L. Henry and G. Amat, J. Mol. Spectrosc. 5, 319 (1960).
  32. L. Henry and G. Amat, J. Mol. Spectrosc. 15, 168 (1965).
  33. J. M. L. Martin, T. J. Lee, and P. R. Taylor, J. Chem. Phys. 97, 8361 (1992).
  34. D. L. Gray and A. G. Robiette, Mol. Phys. 37, 1901 (1979).
  35. E. B. Wilson, Jr., J. C. Decius, and P. C. Cross, Molecular Vibrations (McGraw-Hill, New York, 1955).
  36. T. Helgaker, Acta Chem. Scand., Ser. A 42, 515 (1988).
  37. D. E. Woon and T. H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
  38. K. A. Peterson and T. H. Dunning, Jr., J. Chem. Phys. 117, 10548 (2002).
  39. T. H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
  40. D. E. Woon and T. H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
  41. J. M. L. Martin and P. R. Taylor, Chem. Phys. Lett. 225, 473 (1994).
  42. J. M. L. Martin, Chem. Phys. Lett. 242, 343 (1995).
  43. A. G. Császár and W. D. Allen, J. Chem. Phys. 104, 2746 (1995).
  44. J. M. L. Martin, J. Chem. Phys. 108, 2791 (1998).
  45. J. M. L. Martin and O. Uzan, Chem. Phys. Lett. 282, 16 (1998).
  46. T. J. Lee, J. M. L. Martin, and P. R. Taylor, J. Chem. Phys. 102, 254 (1995).
  47. J. M. L. Martin, T. J. Lee, and P. R. Taylor, J. Chem. Phys. 108, 676 (1998).
  48. J. M. L. Martin, K. K. Baldridge, and T. J. Lee, Mol. Phys. 97, 945 (1999).
  49. T. Helgaker, J. Gauss, P. Jørgensen, and J. Olsen, J. Chem. Phys. 106, 6430 (1997).
  50. J. M. L. Martin and P. R. Taylor, J. Phys. Chem. 98, 6105 (1994).
  51. F. Pawlowski, A. Halkier, P. Jørgensen, K. L. Bak, T. Helgaker, and W. Klopper, J. Chem. Phys. 118, 2539 (2003).
  52. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic-Structure Theory (Wiley, Chichester, 2000).
  53. R. J. Hinde, J. Phys. Chem. A 104, 7580 (2000).
  54. P. Pullumbi, Y. Bouteiller, L. Manceron, and C. Mijoule, Chem. Phys. 185, 25 (1994).
  55. G. V. Chertihin and L. Andrews, J. Phys. Chem. 97, 10295 (1993).
  56. F. A. Kurth, R. A. Eberlein, H. Schnöckel, A. J. Downs, and C. R. Pulham, J. Chem. Soc., Chem. Commun. 16, 1302 (1993).
  57. K. Lammertsma and J. Leszczy[n-acute]ski, J. Phys. Chem. 94, 2806 (1990).
  58. A. J. Downs and C. R. Pulham, Chem. Soc. Rev. 23, 175 (1994).
  59. J. F. Gaw, A. Willetts, W. H. Green, and N. C. Handy, in Advances in Molecular Vibrations and Collision Dynamics, Vol 1B, edited by J. M. Bowman (JAI, Greenwich, 1991).
  60. J. L. Duncan, J. Harper, E. Hamilton, and G. D. Nivellini, J. Mol. Spectrosc. 102, 416 (1983).
  61. D. C. McKean, Spectrochim. Acta, Part A 48, 1335 (1992).
  62. J. M. L. Martin, T. J. Lee, P. R. Taylor, and J. P. Francois, J. Chem. Phys. 103, 2589 (1995).
  63. J. M. L. Martin and P. R. Taylor, Chem. Phys. Lett. 248, 336 (1996).
  64. B. J. Persson, P. R. Taylor, and T. J. Lee, J. Chem. Phys. 107, 5051 (1997).

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