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

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Título:	Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory
Autor/a:	Poater i Teixidor, Jordi; Lenthe, Erik van‏; Baerends, Evert Jan
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
Materia(s):	-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
Derechos:	Tots els drets reservats
Tipo de documento:	Artículo
Editor:	American Institute of Physics
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Vásques-Espinal, A; Poater i Teixidor, Jordi; Solà i Puig, Miquel; Tiznado, William; Islas, Rafael

Solà i Puig, Miquel; Feixas Geronès, Ferran; Jiménez Halla, José Óscar Carlos; Matito i Gras, Eduard; Poater i Teixidor, Jordi

Poater i Teixidor, Jordi; Solà i Puig, Miquel; Bickelhaupt, F. Matthias

Feixas Geronès, Ferran; Matito i Gras, Eduard; Poater i Teixidor, Jordi; Solà i Puig, Miquel

Poater i Teixidor, Jordi; Swart, Marcel; Bickelhaupt, F. Matthias; Fonseca Guerra, Célia

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