Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes

An assessment of several widely used exchange--correlation potentials in computing charge-transfer integrals is performed. In particular, we employ the recently proposed Coulomb-attenuated model which was proven by other authors to improve upon conventional functionals in the case of charge-transfer...

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Detalles Bibliográficos
Autores principales: Mikołajczyk, Mikołaj M., Zaleśny, Robert, Czyżnikowska, Żaneta, Toman, Petr, Leszczynski, Jerzy, Bartkowiak, Wojciech
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer-Verlag 2010
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3168745/
https://www.ncbi.nlm.nih.gov/pubmed/20978917
http://dx.doi.org/10.1007/s00894-010-0865-7

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3168745/
https://www.ncbi.nlm.nih.gov/pubmed/20978917
http://dx.doi.org/10.1007/s00894-010-0865-7

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