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Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes
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SYSNO ASEP 0364322 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes Author(s) Mikolajczyk, M. M. (PL)
Zalesny, R. (PL)
Czyznikowska, Z. (PL)
Toman, Petr (UMCH-V) RID, ORCID
Leszczynski, J. (US)
Bartkowiak, W. (PL)Source Title Journal of Molecular Modeling. - : Springer - ISSN 1610-2940
Roč. 17, č. 9 (2011), s. 2143-2149Number of pages 7 s. Language eng - English Country US - United States Keywords charge-transfer integral ; density functional theory ; long-range corrected functionals Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects GAP205/10/2280 GA ČR - Czech Science Foundation (CSF) MEB051010 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40500505 - UMCH-V (2005-2011) UT WOS 000294735900003 DOI 10.1007/s00894-010-0865-7 Annotation 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. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2012
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