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New possibilities of Möller-Plesset perturbation theory for calculating correlation energies of closed-shell systems

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Abstract

A new scheme for generating and selecting configurational wave functions (CWF) including the correlation effects is suggested. Standard Möller-Plesset perturbation theory (SMP) is modified in such a way that the newly constructed CWF and the Hartree-Fock reference determinant are the eigenfunctions of a zero-order Hamiltonian. Possessing all advantages of SMP, the calculation scheme allows for more than 80% of the empirical correlation energy in the second order. The results for diatomic hydrides are comparable in accuracy to those obtained by the configuration interaction method.

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References

  1. C. Möller and M. S. Plesset,Phys. Rev.,46, No. 7 618–622 (1934).

    Article  Google Scholar 

  2. S. Wilson,Electron Correlation in Molecules, Clarendon Press, Oxford (1984).

    Google Scholar 

  3. R. J. Barlett,Ann. Rev. Phys. Chem.,32, 359–401 (1981).

    Article  Google Scholar 

  4. B. H. Brandow,Rev. Med. Phys.,39, No. 4, 771–828 (1967).

    Article  CAS  Google Scholar 

  5. K. Wolinski and P. Pulay,J. Chem. Phys.,90, No. 7, 3647–3659 (1989).

    Article  CAS  Google Scholar 

  6. V. N. Glushkov and A. Ya. Tsaune,Zh. Vychisl. Mat. Mat. Fiz.,25, No. 2, 298–301 (1985).

    Google Scholar 

  7. A. Ya. Tsaune and V. N. Glushkov,Teor. Éksp. Khim.,25, No. 4, 467–471 (1989).

    Google Scholar 

  8. A. Ya. Tsaune and V. N. Glushkov,Zh. Strukt. Khim.,31, No. 2, 3–7 (1990).

    Google Scholar 

  9. L. D. Landau and E. M. Lifshits,Quantum Mechanics [in Russian], Fizmatgiz, Moscow (1963).

    Google Scholar 

  10. R. McWeeny and B. T. Suttcliffe,Methods of Molecular Quantum Mechanics, Academic Press, London (1969).

    Google Scholar 

  11. A. V. Nemukhin, N. F. Stepanov and V. I. Pupyschev,Chem. Phys. Lett.,115, No. 2, 241–244 (1985).

    Article  CAS  Google Scholar 

  12. J. Noga, R. J. Bartlett and M. Urbanibid.,134, No. 2, 126–132 (1987).

    Article  Google Scholar 

  13. P. E. Cade and W. M. Huo,J. Chem. Phys.,47, No. 2, 614–648 (1967).

    Article  CAS  Google Scholar 

  14. K. K. Docken and J. Hinze,ibid.,57, No. 11, 4928–4936 (1972).

    Article  CAS  Google Scholar 

  15. P. L. Moore, J. C. Browne and F. A. Matsen,ibid.,43, No. 3, 903–907 (1965).

    Article  CAS  Google Scholar 

  16. S. Green, P. S. Bagus, B. Lie, et al.,Phys. Rev. A,5 No. 4, 1614–1618 (1972).

    Article  CAS  Google Scholar 

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Authors
  1. V. N. Glushkov
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  2. A. Ya. Tsaune
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Additional information

Dnepropetrovsk State University, Ukrainian Chemical Technological University. Translated fromZhurnal Strukturnoi Khimii, Vol. 36, No. 1, pp. 3–8, January–February, 1995.

Translated by O. Kharlamova

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Glushkov, V.N., Tsaune, A.Y. New possibilities of Möller-Plesset perturbation theory for calculating correlation energies of closed-shell systems. J Struct Chem 36, 1–5 (1995). https://doi.org/10.1007/BF02577742

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  • DOI: https://doi.org/10.1007/BF02577742

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