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The use of symmetry in direct Møller-Plesset second-order calculations

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Summary

An algorithm for utilising abelian point group symmetry in direct MP2 energy calculations is presented. This is based upon the direct MP2 method of Head-Gordon, Pople and Frisch. The method uses the petite atomic orbital integral list as in conventional transformations coupled with a symmetry adaption of the three quarter transformed integrals. Representative calculations for ethylene and benzene are presented which demonstrate the potential of the method.

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Authors and Affiliations

  1. University Chemical Laboratory, Lensfield Road, CB2 1EW, Cambridge, UK

    Christopher W. Murray, Jamie S. Andrews & Roger D. Amos

Authors
  1. Christopher W. Murray
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  2. Jamie S. Andrews
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  3. Roger D. Amos
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Murray, C.W., Andrews, J.S. & Amos, R.D. The use of symmetry in direct Møller-Plesset second-order calculations. Theoret. Chim. Acta 86, 279–284 (1993). https://doi.org/10.1007/BF01130824

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  • DOI: https://doi.org/10.1007/BF01130824

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