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The use of MIDI basis set at the correlated level

✍ Scribed by C. Kozmutza; Zs. Ozoróczy; E. Tfirst; E. Kapuy

Book ID
113257169
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
714 KB
Volume
236
Category
Article
ISSN
0166-1280

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Reduction of the basis set superposition
Reduction of the basis set superposition error at the correlation level
✍ Peter Wind; Jean-Louis Heully 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 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