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A comparison between the Møller–Plesset and Green's function perturbative approaches to the calculation of the correlation energy in the many-electron problem

J. Chem. Phys. 93, 5826 (1990); doi:10.1063/1.459578

Issue Date: 15 October 1990

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L. J. Holleboom and J. G. Snijders
Department of Theoretical Chemistry, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands
The well-known expression for the total energy in terms of the single-particle many-body Green's function is analyzed in detail. In particular the relation between the nth order Møller–Plesset energy and the energy calculated from a Green's function generated by the nth order self-energy is investigated. It is shown how the nth order Møller–Plesset energy can be expressed in terms of the Green's function. The H2 molecule is studied in a minimal basis to serve as a model in which exact results can be easily obtained. Numerical calculations are performed for H2, He, Be, LiH, Ne, HF, H2O, NH3, and CH4 and the results are analyzed in detail. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 6 November 1989; accepted 15 May 1990
Permalink: http://link.aip.org/link/?JCPSA6/93/5826/1
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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: 1990

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0021-9606 (print)   1089-7690 (online)
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REFERENCES (25)
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