| Literature DB >> 20978917 |
Mikołaj M Mikołajczyk1, Robert Zaleśny, Zaneta Czyżnikowska, Petr Toman, Jerzy Leszczynski, Wojciech Bartkowiak.
Abstract
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.Entities:
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Year: 2010 PMID： 20978917 PMCID： PMC3168745 DOI： 10.1007/s00894-010-0865-7
Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810