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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

American Institute of Physics

Author: Poater i Teixidor, Jordi
Lenthe, Erik van‏
Baerends, Evert Jan
Date: 2018 June 5
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
Document access: http://hdl.handle.net/2072/320793
Language: eng
Publisher: American Institute of Physics
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: Recercat

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