Extension of the B3LYP-dispersion-correcting potential approach to the accurate treatment of both inter-and intra-molecular interactions

We recently demonstrated that dispersion-correcting potentials (DCPs), which are atom-centered Gaussian-type functions that were developed for use with B3LYP (Torres and DiLabio in J Phys Chem Lett 3:1738-1744, 2012), greatly improved the ability of the underlying functional to predict non-covalent...

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Autores:
Tipo de recurso:
Fecha de publicación:
2013
Institución:
Universidad Tecnológica de Bolívar
Repositorio:
Repositorio Institucional UTB
Idioma:
eng
OAI Identifier:
oai:repositorio.utb.edu.co:20.500.12585/9070
Acceso en línea:
https://hdl.handle.net/20.500.12585/9070
Palabra clave:
B3LYP
Density-functional theory
Dispersion interactions
Dispersion-correcting potentials
Rights
restrictedAccess
License
http://creativecommons.org/licenses/by-nc-nd/4.0/