Computational Spectroscopy by Classical Time-Dependent Approaches

tarting from a brief theoretical excursus, this chapter covers the modern computational repertoire for the modeling of spectroscopic measurements via classical time-dependent approaches, such as ab initio, mixed ab initio–classical, and purely classical molecular dynamics. In the first part of the chapter, we discuss important features of spectroscopic computations issuing from molecular dynamics methods, underlying both advantages and critical issues, with particular regard to the vibrational and electronic analyses. To this purpose, a sketch of the nonperiodic general liquid optimized boundary (GLOB) for molecular dynamics is provided. In the second part, key examples of applications are illustrated in some detail.