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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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
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author Mikołajczyk, Mikołaj M.
Zaleśny, Robert
Czyżnikowska, Żaneta
Toman, Petr
Leszczynski, Jerzy
Bartkowiak, Wojciech
author_facet Mikołajczyk, Mikołaj M.
Zaleśny, Robert
Czyżnikowska, Żaneta
Toman, Petr
Leszczynski, Jerzy
Bartkowiak, Wojciech
author_sort Mikołajczyk, Mikołaj M.
collection PubMed
description 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 excitations. For further validation, two distinct approaches to compute the property in question are compared for a phthalocyanine dimer.
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spelling pubmed-31687452011-09-26 Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes Mikołajczyk, Mikołaj M. Zaleśny, Robert Czyżnikowska, Żaneta Toman, Petr Leszczynski, Jerzy Bartkowiak, Wojciech J Mol Model Original Paper 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 excitations. For further validation, two distinct approaches to compute the property in question are compared for a phthalocyanine dimer. Springer-Verlag 2010-10-27 2011 /pmc/articles/PMC3168745/ /pubmed/20978917 http://dx.doi.org/10.1007/s00894-010-0865-7 Text en © The Author(s) 2010 https://creativecommons.org/licenses/by-nc/4.0/ This article is distributed under the terms of the Creative Commons Attribution Noncommercial License which permits any noncommercial use, distribution, and reproduction in any medium, provided the original author(s) and source are credited.
spellingShingle Original Paper
Mikołajczyk, Mikołaj M.
Zaleśny, Robert
Czyżnikowska, Żaneta
Toman, Petr
Leszczynski, Jerzy
Bartkowiak, Wojciech
Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes
title Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes
title_full Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes
title_fullStr Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes
title_full_unstemmed Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes
title_short Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes
title_sort long-range corrected dft calculations of charge-transfer integrals in model metal-free phthalocyanine complexes
topic Original Paper
url 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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