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Basis set dependence of NMR spin–spin couplings in density functional theory calculations: first row and hydrogen atoms

✍ Scribed by Juan E. Peralta; Gustavo E. Scuseria; James R. Cheeseman; Michael J. Frisch

Publisher: Elsevier Science
Year: 2003
Tongue: English
Weight: 163 KB
Volume: 375
Category: Article
ISSN: 0009-2614
DOI: 10.1016/s0009-2614(03)00886-8

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✦ Synopsis

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 functions plays a key role. For the set of molecules under consideration, we have analyzed the basis set limit and studied basis set of triple-f quality, which may be useful for practical applications.

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