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
✦ LIBER ✦
Dissection of basis set superposition error at SCF and correlated levels: HF dimer
✍ Scribed by Zdzisław Latajka; Steve Scheiner
- Book ID
- 113256700
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 930 KB
- Volume
- 199
- Category
- Article
- ISSN
- 0166-1280
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## Abstract We evaluate the performance of ten functionals (B3LYP, M05, M05‐2X, M06, M06‐2X, B2PLYP, B2PLYPD, X3LYP, B97D, and MPWB1K) in combination with 16 basis sets ranging in complexity from 6‐31G(d) to aug‐cc‐pV5Z for the calculation of the H‐bonded water dimer with the goal of defining which