Mr. Ray,

With the program package Gaussian (http://www.gaussian.com/).

Please find in addition a literature source with brief representation of the theoretical background of the methods exactly oriented towards computation of the vibrational frequencies, including collective vibrations of molecular ensembles of ionic and neutral species as well as there has practical models of computed systems:

[1] B. Ivanova, M. Spiteller, Theoretical design for environmental sorption processes of actinides, LAP Lambert Academic Publishing (2014), pp. 1 - 268, ISBN: 978-3-659-63487-1

A comprehensive explanation and presentation of the quantum chemical theories, in general, you may find in:

[2] P.vR. Schleyer  (Ed.-in-Chief) Encyclopedia of Computational Chemistry, Wiley, 1998, ISBN: 978-0-471-96588-6 (Vols 1 - 5), pp. 1 - 3580.  

Dear Dr. Ivanova,

Thank you very much for this information. I will go through the literature as advised. 

Shaumik, Gaussian will work. I guess you need to overcome the memory problem to solve the solutions for Ionic bonds.

You could use any quantum chemistry package to calculate IR spectra of (ionic) clusters. If you are interested in frequencies of periodic (bulk, slab) systems, use a periodic DFT code.

Thanks Dr. Goumans for your suggestions