Performance of DFT Methods in the Calculation of Optical Spectra of Chromophores

Abstract

We present electronic structure calculations on the ultraviolet/visible (UV-Vis) spectra of highly active pushpull chromophores. In particular, we have implemented and applied the recently developed long-range corrected Baer-Neuhauser-Livshits (BNL) exchange-correlation functional. We have implemented this functional in the NWChem program package. The UV… (More)

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