The calculation of numerous global descriptors originating from Conceptual DFT is used to verify the fulfilment of the “Koopmans’ theorem in DFT” or KID technique. They were estimated using the HOMO and LUMO frontier orbitals, as well as a (triangle)SCF technique. Three fluorescent DNA staining dyes, Hoechst 33258, Hoechst 33342, and Hoechst 34580, were investigated as part of the latest Minnesota family of density functionals. A set of descriptors has been established based on the acquired Conceptual DFT indices in order to determine the accuracy of each model chemical used in the verification of the given theorem. It is demonstrated that only range-separated hybrids (RSH) density functionals are suitable for this purpose, whereas local density functionals are useless.
Author (S) Details
Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energ´?a, Centro de Investigacion en Materiales Avanzados, Chihuahua, Chih 31136, Mexico.
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