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Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectra



In this contribution we review our recent method to compute vibrationally resolved electronic spectra and we introduce some generalizations of the algorithm for application to electronic circular dichroism. We present applications to different spectroscopies and systems, dealing both with strong and weak transitions, and addressing in detail the effect of temperature. The reported examples document that, when coupled with a proper description of the electronic states by density functional theory and its time-dependent extension for excited states, our method is versatile and provides reliable results also for sizeable systems, allowing a detailed interpretation of their spectral features. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010