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Some investigations of the MP2-R12 method

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Summary

The MP2-R12 method was introduced by Kutzelnigg and Klopper to overcome the problem caused by truncation of the one electron basis set in correlation energy calculations at the Møller-Plesset second order level of approximation. Here, we have evaluated the integrals required by their simplest scheme using the Rys-quadrature procedure. Results are presented for Ne, H2O, and HF using largespdf gaussian basis sets.

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Authors and Affiliations

  1. University Chemical Laboratory, Lensfield Road, CB2 1EW, Cambridge, United Kingdom

    Michael J. Bearpark, Nicholas C. Handy, Roger D. Amos & Paul E. Maslen

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  1. Michael J. Bearpark
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  2. Nicholas C. Handy
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  3. Roger D. Amos
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  4. Paul E. Maslen
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Bearpark, M.J., Handy, N.C., Amos, R.D. et al. Some investigations of the MP2-R12 method. Theoret. Chim. Acta 79, 361–372 (1991). https://doi.org/10.1007/BF01114694

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  • DOI: https://doi.org/10.1007/BF01114694

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