Reduction of the basis set superposition
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Peter Wind; Jean-Louis Heully
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Article
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1994
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Elsevier Science
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English
β 526 KB
A model is formulated which avoids the basis set superposition error (BSSE) problem at the correlation level. A projector is constructed which removes the BSSE when applied to a wavefunction. This projection can simply be included as an additional step in a usual configuration interaction method. Te