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

J Mol Model. 2011 Sep;17(9):2143-9. doi: 10.1007/s00894-010-0865-7. Epub 2010 Oct 27.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Computer Simulation*
  • Dimerization
  • Electrochemistry
  • Indoles / chemistry*
  • Isoindoles
  • Models, Molecular*
  • Molecular Conformation

Substances

  • Indoles
  • Isoindoles
  • phthalocyanine