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Spin dependence of density functionals that respect spin-rotational invariance

✍ Scribed by R. López-Sandoval; G.M. Pastor


Book ID
113723878
Publisher
Elsevier Science
Year
2005
Tongue
English
Weight
113 KB
Volume
294
Category
Article
ISSN
0304-8853

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Basis set dependence of NMR spin–spin co
✍ Juan E. Peralta; Gustavo E. Scuseria; James R. Cheeseman; Michael J. Frisch 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 163 KB

We analyze the basis set dependence of NMR spin-spin coupling constants calculated using density functional theory in a set of benchmark molecules containing first row and hydrogen atoms. We find that similarly to calculations based on wavefunction theory, the flexibility of core gaussian basis func