Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions
Por favor, use este identificador para citar o enlazar este ítem:
http://hdl.handle.net/10045/40484
Título: | Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions |
---|---|
Autor/es: | Aragó March, Juan | Ortí Guillén, Enrique | 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: | Double-hybrid functionals | Noncovalent interactions |
Área/s de conocimiento: | Química Física |
Fecha de publicación: | 10-jul-2013 |
Editor: | American Chemical Society |
Cita bibliográfica: | Journal of Chemical Theory and Computation. 2013, 9(8): 3437-3443. doi:10.1021/ct4003527 |
Resumen: | Noncovalent interactions drive the self-assembly of weakly interacting molecular systems to form supramolecular aggregates, which play a major role in nanotechnology and biochemistry. In this work, we present a thorough assessment of the performance of different double-hybrid density functionals (PBE0-DH-NL, revPBE0-DH-NL, B2PLYP-NL, and TPSS0-DH-NL), as well as their parent hybrid and (meta)GGA functionals, in combination with the most modern version of the nonlocal (NL) van der Waals correction. It is shown that this nonlocal correction can be successfully coupled with double-hybrid density functionals thanks to the short-range attenuation parameter b, which has been optimized against reference interaction energies of benchmarking molecular complexes (S22 and S66 databases). Among all the double-hybrid functionals evaluated, revPBE0-DH-NL and B2PLYP-NL behave remarkably accurate with mean unsigned errors (MUE) as small as 0.20 kcal/mol for the training sets and in the 0.25–0.42 kcal/mol range for an independent database (NCCE31). They can be thus seen as appropriate functionals to use in a broad number of applications where noncovalent interactions play an important role. Overall, the nonlocal van der Waals approach combined with last-generation density functionals is confirmed as an accurate and affordable computational tool for the modeling of weakly bonded molecular systems. |
Patrocinador/es: | Financial support by the “Ministerio de Economía y Competitividad” (MINECO) of Spain and the “European Regional Development Fund” through projects CTQ2011-27253, CTQ2012-31914, and Consolider-Ingenio CSD2007-00010 in Molecular Nanoscience is acknowledged. The support of the Generalitat Valenciana (Prometeo/2012/053) is also acknowledged. J.C.S.G. holds a visiting professorship (University of Mons) founded by the Belgian National Fund of Scientific Research (FNRS). |
URI: | http://hdl.handle.net/10045/40484 |
ISSN: | 1549-9618 (Print) | 1549-9626 (Online) |
DOI: | 10.1021/ct4003527 |
Idioma: | eng |
Tipo: | info:eu-repo/semantics/article |
Derechos: | © 2013 American Chemical Society |
Revisión científica: | si |
Versión del editor: | http://dx.doi.org/10.1021/ct4003527 |
Aparece en las colecciones: | INV - QC - Artículos de Revistas |
Archivos en este ítem:
Archivo | Descripción | Tamaño | Formato | |
---|---|---|---|---|
2013_Arago_etal_JCTC_final.pdf | Versión final (acceso restringido) | 939,3 kB | Adobe PDF | Abrir Solicitar una copia |
2013_Arago_etal_JCTC.pdf | Versión revisada (acceso abierto) | 598,53 kB | Adobe PDF | Abrir Vista previa |
Todos los documentos en RUA están protegidos por derechos de autor. Algunos derechos reservados.