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

Juan E. Peralta, Gustavo E. Scuseria, James R. Cheeseman, Michael J. Frisch

Research output: Contribution to journalArticlepeer-review

189 Scopus citations

Abstract

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-ζ quality, which may be useful for practical applications.

Original languageEnglish
Pages (from-to)452-458
Number of pages7
JournalChemical Physics Letters
Volume375
Issue number5-6
DOIs
StatePublished - Jul 10 2003

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