Effect of chemical change on TDDFT accuracy: orbital overlap perspective of the hydrogenation of retinal.
The breakdown in TDDFT accuracy that can accompany a simple chemical change can be understood and predicted using an orbital overlap perspective. This is illustrated for the hydrogenation of retinal. Errors in charge-transfer excitation energies and oscillator strengths in the donor-acceptor product are largely eliminated using a Coulomb-attenuated functional.
Dwyer
Austin D
AD
Department of Chemistry, Durham University, South Road, Durham, UKDH1 3LE.
Tozer
David J
DJ