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...
- 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/