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

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

© Journal of Chemical Physics, 2003, vol. 118, núm. 19, p. 8584-8593

American Institute of Physics

Author: Poater i Teixidor, Jordi
Lenthe, Erik van‏
Baerends, Evert Jan
Date: 2003
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
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Citation: Poater, J., Van Lenthe, E., i Baerends, E.J. (2003). Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory. Journal of Chemical Physics, 118 (19), 8584-8593. Recuperat 23 març 2011, a http://link.aip.org/link/doi/10.1063/1.1567252
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Document access: http://hdl.handle.net/10256/3290
Language: eng
Publisher: American Institute of Physics
Collection: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1567252
Articles publicats (D-Q)
Is part of: © Journal of Chemical Physics, 2003, vol. 118, núm. 19, p. 8584-8593
Rights: Tots els drets reservats
Subject: Àtoms
Aproximació, Teoria de l’
Estructura molecular
Funcional de densitat, Teoria del
Mitjana (Estadística)
Ressonància magnètica nuclear
Approximation theory
Atoms
Average
Density functionals
Molecular structure
Nuclear magnetic resonance
Title: Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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