ABSTRACT
This paper deals with the computation of vibrational transitions by quantum mechanical methods. It shows the capability of density functional theory based methods (DFT) to determine anharmonic force fields able to provide reliable interpretation of IR spectra via an effective second order perturbative procedure.
The study based on an investigation of 6 semi-rigid molecules containing from 4 to 12 atoms reviews several pure and hybrid functionals as well as basis sets in order to propose an efficient route for the vibrational calculation of larger semi-rigid molecules.
