Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments

Abstract

Despite impressive advances of computational spectroscopy, a robust and user-friendly multi-frequency virtual spectrometer is not yet available. This contribution summarises ongoing efforts in our research group toward the implementation and validation of such a tool with special reference to the building blocks of biomolecules in their natural environment. Our integrated computational tool allows the computation of several kinds of spectra, including vibrational (e.g. IR, VCD), electronic (e.g. absorption, emission, ECD) as well as magnetic resonance (e.g. ESR, NMR) for both closed- and open-shell systems in vacuo and in condensed phases, and includes facilities for drawing, comparing, and modifying all the computed spectra. A number of test cases involving a combination of different spectroscopic ranges will be discussed in order to point out strengths, limitations, and ongoing developments of our research plan.