The Virtual Multifrequency Spectrometer: status and perspectives of an ongoing project.

The impressive advances of computer power, effective and user friendly software and graphical
interfaces are leading to the development of a new generation of virtual tools able to deal effectively
with the complex systems and phenomena of current interest in the study of molecular systems.
Going from collections of numbers for oversimplified models toward vis-a-vis comparison between
in silico and in vitro outcomes for real systems together with 3D renderings and natural interfaces
should finally overcome the residual diffidence of experimentalists for computer simulations.
Among those virtual instruments, we will be concerned here with the multifrequency spectrometer
(VMS) our group is developing in the last few years [1,2], which allows vis-a-vis comparison of
experimental spectra with their simulated counterparts and interpretation of the results in terms of
the interplay among different well defined effects. The main building blocks of this tool are, apart
from powerful 3D pre- and post-processing tools [2,3], first-principle [4] and semiempirical [5]
models based on the density functional theory for the proper treatment of stereo-electronic effects,
hybrid discrete-continuum polarizable models [6] to deal with environmental effects, mixed
variational/perturbative models for describing the line-shapes of vibrational [7] and electronic [8]
spectra and stochastic approaches to deal with intramolecular flexibility [9] and solvent fluctuations
[10]. In this presentation I will sketch the present status of the multifrequency spectrometer and the
ongoing efforts toward increasing its range of application for different spectroscopic techniques
taking as model systems medium-size semi-rigid and flexible molecules in condensed phases.