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Basis Set Superposition Error in Proton Transfer Potentials
Chemical Physics Letters (1992)
  • Zdzisław Latajka
  • Steve Scheiner, Utah State University
  • G. Chalasinki

Basis set superposition error (BSSE) is computed for the H-bonded system (F-H…F)− by the Boys—Bernardi counterpoise scheme using a wide array of basis sets at both the SCF and MP2 levels. Although the BSSE can be fairly large for the complexation process, it is comparable in magnitude for the endpoint and midpoint for proton transfer. As a result, the BSSE has only a very small effect upon the barrier to proton transfer for all but the smallest of basis sets.

  • Superposition,
  • Error,
  • Proton,
  • Transfer,
  • potential,
  • Basis
Publication Date
Citation Information
Zdzisław Latajka, Steve Scheiner and G. Chalasinki. "Basis Set Superposition Error in Proton Transfer Potentials" Chemical Physics Letters Vol. 196 (1992)
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