Comment on “On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy” [J. Chem. Phys. <b>104</b>, 8821 (1996)]
Krzysztof SzalewiczDepartment of Physics and Astronomy, University of Delaware, Newark, Delaware 19716 andBogumił JeziorskiDepartment of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland
1998en
ABI
Аннотация
In a recent communication [J. Chem. Phys. 104, 88821 (1996)], Xantheas argued that the omission of the fragment relaxation energy terms introduces errors in the estimation of the basis set superposition error (BSSE) correction to the intermolecular interaction energy. It is shown that this conclusion is unwarranted and results from an application of an inappropriate definition of the interaction energy.
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