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Pseudopotential calculations using the FSGO Method: Application to first-row hydrides

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Abstract

Various pseudopotential schemes are examined in floating spherical Gaussian orbital (FSGO) calculations on the first row hydrides to help determine which pseudopotential scheme, if any, would be most useful in the FSGO method.

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Authors and Affiliations

  1. Department of Chemistry, Northwestern University, 60201, Evanston, Illinois, USA

    Sid Topiol & Arthur A. Frost

  2. Department of Chemistry and Materials Research Center, Northwestern University, 60201, Evanston, Illinois, USA

    Mark A. Ratner

  3. Department of Chemistry, New York University, 4 Washington Place, 10003, New York, N.Y., USA

    Jules W. Moskowitz

  4. Sandia Laboratories, 94550, Livermore, California, USA

    Carl F. Melins

Authors
  1. Sid Topiol
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  2. Arthur A. Frost
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  3. Mark A. Ratner
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  4. Jules W. Moskowitz
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  5. Carl F. Melins
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Topiol, S., Frost, A.A., Ratner, M.A. et al. Pseudopotential calculations using the FSGO Method: Application to first-row hydrides. Theoret. Chim. Acta 45, 177–183 (1977). https://doi.org/10.1007/BF02401398

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  • DOI: https://doi.org/10.1007/BF02401398

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