A new paradigm for modeling: a virtual multifrequency spectrometer

by V. Barone (Scuola Normale Superiore, Pisa)

Monday 23 Feb 2015, 16:00 → 17:00 Europe/Rome

Sala Direzione INFN (Dip. di Fisica - Edificio G. Marconi)

The subtle interplay of several different effects still makes the interpretation and analysis of experimental spectra in terms of structural and dynamic characteristics a very challenging task. In this context theoretical studies can be very helpful and this is the reason behind the rapid evolution of computational spectroscopy from a highly specialized research field toward a versatile and widespread tool. In this presentation I will sketch the most significant developments performed also in the framework of the ERC Advanced Grant DREAMS. Integration into a general purpose computational chemistry package offers a fully automatic evaluation of one-photon electronic spectra, starting from several electronic models, ranging from fully QM descriptions to discrete/continuum QM/MM/PCM models. Additionally, introduction of effective DFT models allows reliable studies of compounds of biological or technological interest. Some specific examples will be sketched to illustrate our recent integrated approach.