Purpose-Driven Spectroscopy

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Focusing only on a part of special interest in vibrational spectra is a promising way to reduce 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. It has been presented for, e.g., Infrared and Raman (optical activity) spectroscopy using the concept of intensity-carrying modes. Other directions have dealt with relativistic quantum chemistry or subsystem density functional theory for the calculation of local properties.

 

Selected Publications