Research Article
Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes
Mikołaj M. Mikołajczyk, Robert Zaleśny, Żaneta Czyżnikowska, Petr Toman, Jerzy Leszczynski, Wojciech Bartkowiak
Published:
October 27, 2010
DOI:
10.1007/s00894-010-0865-7
License:
© The Author(s) 2010
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.