The virtual multifrequency spectrometer: a new paradigm for spectroscopy

Ongoing developments of hardware and software are changing computational spectroscopy from a strongly specialized research area to a general tool in the inventory of most researchers. Increased interactions between experimentally oriented users and theoretically oriented developers of new methods and models would result in more robust, flexible and reliable tools, and studies for the systems of increasing complexity, which are of current scientific and technological interest. This is the philosophy behind this review, which presents the development of a so-called virtual multifrequency spectrometer (VMS) including state-of-the-art approaches in a user-friendly frame. The current status of the VMS tool will be illustrated by a number of case studies with special reference to infrared and UV-vis regions of the electromagnetic spectrum including also chiral spectroscopies. Only the basic theoretical background will be provided avoiding explicit equations as far as possible, and pointing out the most recent advancements beyond the standard rigid-rotor harmonic-oscillator model coupled to vertical electronic excitation energies. WIREs Comput Mol Sci 2016, 6:86-110. doi: 10.1002/wcms.1238 For further resources related to this article, please visit the .