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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...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer-Verlag
2010
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| Materias: | |
| 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 |