The present study examines the feasibility of combining the correlation-consistent basis sets developed by Dunning and coworkers with the hybrid Hartree᎐Fockrdensity functional method B3LYP. Furthermore, Ž . extrapolation to the complete basis set CBS limit minimizes errors due to the presence of an
✦ LIBER ✦
Towards a complete basis set limit of Hartree–Fock method: correlation-consistent versus polarized-consistent basis sets
✍ Scribed by Shant Shahbazian; Mansour Zahedi
- Publisher
- Springer
- Year
- 2005
- Tongue
- English
- Weight
- 152 KB
- Volume
- 113
- Category
- Article
- ISSN
- 1432-2234
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## Abstract Density functional theory (DFT) was used to estimate water's isotropic nuclear shieldings and indirect nuclear spin–spin coupling constants (SSCCs) in the Kohn–Sham (KS) complete basis set (CBS) limit. Correlation‐consistent cc‐pVxZ and cc‐pCVxZ (x = D, T, Q, 5, and 6), and their modifi