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An Examination of Basis Set Superposition Error at the Correlated Level: Illuminating the Role of the Exchange Repulsion

✍ Scribed by Nash, Clinton S.


Book ID
121871521
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
65 KB
Volume
1
Category
Article
ISSN
1549-9618

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Reduction of the basis set superposition
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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