title: 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.
authors: Scuola Normale Superiore and INSTM M3-Village, piazza dei Cavalieri 7, I-56126 Pisa, Italy. vincenzo.barone@sns.it
authors: Vincenzo
authors: V
authors: Barone
authors: Alberto
authors: A
authors: Baiardi
authors: Malgorzata
authors: M
authors: Biczysko
authors: Julien
authors: J
authors: Bloino
authors: Chiara
authors: C
authors: Cappelli
authors: Filippo
authors: F
authors: Lipparini
mesh_terms: D004583:Electrons; D009682:Magnetic Resonance Spectroscopy; D011789:Quantum Theory; D015203:Reproducibility of Results; D013057:Spectrum Analysis; D013997:Time Factors; D014732:Vibration