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Polarization consistent basis sets. II. Estimating the Kohn–Sham basis set limit

✍ Scribed by Jensen, Frank

Book ID
111890119
Publisher
American Institute of Physics
Year
2002
Tongue
English
Weight
306 KB
Volume
116
Category
Article
ISSN
0021-9606

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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