Purpose-Driven Spectroscopy

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Focusing on only a part of special interest in vibrational spectra is a promising way of reducing the computational effort for the calculation of such spectra. One such approach is the so-called ‘Intensity-Tracking’, which can be used to selectively converge high-intensity bands in vibrational spectra, using the concept of intensity-carrying modes. Other directions have dealt with relativistic quantum chemistry, real-time propagation for excited states and on- and off-resonance spectra or subsystem density functional theory for the calculation of local properties and computational speed-up.

 

Selected Publications