Møller-Plesset perturbation theory applied to vibrational problems

Lawrence S. Norris, Mark A Ratner, Adrian E. Roitberg, R. B. Gerber

Research output: Contribution to journalArticle

182 Citations (Scopus)

Abstract

Møller-Plesset perturbation theory is employed to improve the accuracy of static mean field computations in molecular vibration problems. This method is a simple and efficient way to get nearly exact frequencies for few-mode model potentials. For more realistic potentials representing the dynamics of water and formaldehyde, the Møller-Plesset treatment works equally as well. However, we find in general that MP2 level corrections give very accurate energies and additional corrections by higher level terms in the MP series are not substantial. Moreover, we find that for reference states on high energy manifolds degeneracies can result when higher level terms are included in the series. We discuss several ways to remove these degeneracies.

Original languageEnglish
Pages (from-to)11261-11267
Number of pages7
JournalJournal of Chemical Physics
Volume105
Issue number24
Publication statusPublished - 1996

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Molecular vibrations
Formaldehyde
perturbation theory
Water
formaldehyde
vibration
energy
water

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Norris, L. S., Ratner, M. A., Roitberg, A. E., & Gerber, R. B. (1996). Møller-Plesset perturbation theory applied to vibrational problems. Journal of Chemical Physics, 105(24), 11261-11267.

Møller-Plesset perturbation theory applied to vibrational problems. / Norris, Lawrence S.; Ratner, Mark A; Roitberg, Adrian E.; Gerber, R. B.

In: Journal of Chemical Physics, Vol. 105, No. 24, 1996, p. 11261-11267.

Research output: Contribution to journalArticle

Norris, LS, Ratner, MA, Roitberg, AE & Gerber, RB 1996, 'Møller-Plesset perturbation theory applied to vibrational problems', Journal of Chemical Physics, vol. 105, no. 24, pp. 11261-11267.
Norris, Lawrence S. ; Ratner, Mark A ; Roitberg, Adrian E. ; Gerber, R. B. / Møller-Plesset perturbation theory applied to vibrational problems. In: Journal of Chemical Physics. 1996 ; Vol. 105, No. 24. pp. 11261-11267.
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