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Reduction of the basis set superposition error at the correlation level

✍ Scribed by Peter Wind; Jean-Louis Heully

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 526 KB
Volume: 230
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01104-4

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✦ Synopsis

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. Test calculations on the (Hz)* and He2 dimer are presented. Comparison with the counterpoise method shows only small differences in the calculated intermolecular potential.

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