Basis set dependence of NMR spinโspin co
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Juan E. Peralta; Gustavo E. Scuseria; James R. Cheeseman; Michael J. Frisch
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Article
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2003
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Elsevier Science
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English
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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