Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States
Elli Selenius,
Alec Elías Sigurdarson,
Yorick L. A. Schmerwitz
et al.
Abstract:The performance of time-independent, orbital-optimized calculations of excited states is assessed with respect to charge transfer excitations in organic molecules in comparison to the linear-response time-dependent density functional theory (TD-DFT) approach. A direct optimization method to converge on saddle points of the electronic energy surface is used to carry out calculations with the local density approximation (LDA) and the generalized gradient approximation (GGA) functionals PBE and BLYP for a set of … Show more
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