title: Effect of chemical change on TDDFT accuracy: orbital overlap perspective of the hydrogenation of retinal.
abstract: 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.
authors.affiliation: Department of Chemistry, Durham University, South Road, Durham, UKDH1 3LE.
authors.forename: Austin D
authors.initials: AD
authors.lastname: Dwyer
authors.forename: David J
authors.initials: DJ
authors.lastname: Tozer