Basis Set Superposition Error in Proton Transfer Potentials
Document Type
Article
Journal/Book Title
Chemical Physics Letters
Publication Date
8-1992
Publisher
Elsevier
Volume
196
Issue
3-4
First Page
384
Last Page
389
Abstract
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.
Recommended Citation
Latajka, Zdzisław; Scheiner, Steve; and Chalasinki, G., "Basis Set Superposition Error in Proton Transfer Potentials" (1992). Chemistry and Biochemistry Faculty Publications. Paper 566.
https://digitalcommons.usu.edu/chem_facpub/566
