Journal
CHEMICAL PHYSICS LETTERS
Volume 375, Issue 5-6, Pages 452-458Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(03)00886-8
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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 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-zeta quality, which may be useful for practical applications. (C) 2003 Elsevier Science B.V. All rights reserved.
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