The fulfillment of the "Koopmans' theorem in DFT" is
verified by means of the calculation of several global descriptors arising from
Conceptual DFT. They have been calculated through a ΔSCF procedure, and by
means of the HOMO and LUMO frontier orbitals.
The latest
Minnesota family of density functionals has been considered and three
fluorescent DNA staining dyes have been studied: Hoechst 33258, Hoechst 33342
and Hoechst 34580.
On the basis of
the obtained Conceptual DFT indices, a series of descriptors have been devised
in order to determine the accuracy of each model chemistry considered here in
the verification of the mentioned theorem.
No comments:
Post a Comment