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 excitations. For further validation, two distinct approaches to compute the property in question are compared for a phthalocyanine dimer.
Theoretical Chemistry Group, Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wybrzeże Wyspiańskiego 27, 50-370, Wrocław, Poland.
Mikołaj M
MM
Mikołajczyk
Robert
R
Zaleśny
Zaneta
Z
Czyżnikowska
Petr
P
Toman
Jerzy
J
Leszczynski
Wojciech
W
Bartkowiak
D000465:Algorithms; D003198:Computer Simulation; D019281:Dimerization; D004563:Electrochemistry; D007211:Indoles / Q000737:chemistry*; D054833:Isoindoles; D008958:Models, Molecular; D008968:Molecular Conformation
D007211:Indoles; D054833:Isoindoles; C013647:phthalocyanine