Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes

✍ Scribed by Mikołaj M. Mikołajczyk; Robert Zaleśny; Żaneta Czyżnikowska; Petr Toman; Jerzy Leszczynski; Wojciech Bartkowiak

• Book ID: 106240412
• Publisher: Springer-Verlag
• Year: 2010
• Tongue: English
• Weight: 259 KB
• Volume: 17
• Category: Article
• ISSN: 1610-2940
• DOI: 10.1007/s00894-010-0865-7

✦ Synopsis

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.