Evaluation of molecular polarizability in a resonance region using MRMW basis

Abstract

Molecular polarizability is one of the optical resonance property. It is very important to compute frequency dependent (dynamic) polarizability of molecule at quantitatively in a resonance region. In this study, molecular polarizability is calculated using quantum chemical theory. For wide range of frequency, we use time-independent theory to compute the property. We introduce a damping factor in the theory in order to avoid divergence of polarizability at resonance region. In quantum chemistry, Linear Combination of Atomic Orbitals (LCAO) method has been widely used for its efficiency. But the accuracy of the calculation using LCAO basis is not mathematically controlled. We cope with the problem using Multi Resolution Multi Wavelet Basis set which provides the calculated property with guaranteed precision. In this study, we developed a program system which quantitatively evaluate the dynamic polarizability of molecule for wide range of frequency including resonance region using MRMW basis sets and the results are compared with the values of obtained using LCAO basis sets.