Extending the applicalibility of the PBE0-DH double-hybrid model to weak interactions
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Título: | Extending the applicalibility of the PBE0-DH double-hybrid model to weak interactions |
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Autor/es: | Sancho-Garcia, Juan-Carlos |
Grupo/s de investigación o GITE: | Química Cuántica |
Centro, Departamento o Servicio: | Universidad de Alicante. Departamento de Química Física |
Palabras clave: | PBE0 | DH | Weak interactions |
Área/s de conocimiento: | Química Física |
Fecha de publicación: | 11-may-2012 |
Editor: | Elsevier |
Cita bibliográfica: | SANCHO-GARCÍA, J.C. “Extending the applicalibility of the PBE0-DH double-hybrid model to weak interactions”. Chemical Physics Letters. Vol. 535 (11 May 2012). ISSN 0009-2614, pp. 136-139 |
Resumen: | In the search of new cost-effective theoretical approximations, broadly applicable to a large variety of electronic structure problems, a new parameter-free double-hybrid (DH) density functional denominated PBE0-DH was recently launched. Previous successful applications to molecular properties have prompted us to further extend its range of applicability to weak interactions through the addition of a dispersion interaction term (–D). Calculations on some databases for weak interaction energies have confirmed the accuracy of the whole approach, thus giving support to the quality and reliability of the method, as already showed before for other double-hybrid density functionals. |
Patrocinador/es: | This work is supported by the "Ministerio de Educación y Ciencia" of Spain and the "European Regional Development Fund" through project CTQ2011-27253. |
URI: | http://hdl.handle.net/10045/22061 |
ISSN: | 0009-2614 (Print) | 1873-4448 (Online) | A6036728 |
DOI: | 10.1016/j.cplett.2012.03.072 |
Idioma: | eng |
Tipo: | info:eu-repo/semantics/article |
Derechos: | Todos los derechos reservados |
Revisión científica: | si |
Versión del editor: | http://dx.doi.org/10.1016/j.cplett.2012.03.072 |
Aparece en las colecciones: | INV - QC - Artículos de Revistas |
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CPL-535-2012-136.pdf | Versión final (acceso restringido) | 318,39 kB | Adobe PDF | Abrir Solicitar una copia |
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