Calculate IR spectra, Raman, VCD, ROA
Vibrational frequencies and thermodynamic properties at the density functional level are available for molecules (ADF) and periodic systems (BAND). Analytic frequencies are available for GGAs in ADF, and for any other functional, or for any other module are computed via AMS via an efficient double parallelization scheme.
IR spectra and vibrations can also be calculated with our fast electronic structure methods DFTB and MOPAC. IR spectra and molecular vibrations are conveniently visualized with the integrated graphical interface (see Tutorial).