Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory

J. Poater, E. van Lenthe, E.J. Baerends

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Abstract

The performance of the SAOP potential for the calculation of NMR chemical shifts was evaluated. SAOP results show considerable improvement with respect to previous potentials, like VWN or BP86, at least for the carbon, nitrogen, oxygen, and fluorine chemical shifts. Furthermore, a few NMR calculations carried out on third period atoms (S, P, and Cl) improved when using the SAOP potential.
Original languageEnglish
Pages (from-to)8584-8593
JournalJournal of Chemical Physics
Volume118
Issue number19
DOIs
Publication statusPublished - 2003

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