A new implementation of dynamic polarizability evaluation using a multi-resolution multi-wavelet basis set

Abstract

An algorithm to evaluate the response function on the space spanned by Multi-resolution Multi-wavelet (MRMW) basis functions is implemented in a new efficient quantum chemical program system. Dynamic electric dipole polarizability of a molecule is evaluated for a range of applied optical frequencies as a preliminary application of the implementation. The results obtained by the MRMW provide the one in near completeness limit. We also compare a few examples of the dynamic polarizabilities evaluated using conventional Gaussian basis set functions with the one evaluated by the MMMW basis functions. For small frequencies, there is no significant difference among them and large Gaussian results are close to the MRMW value, but they diverge from the MRMW value when the applied frequency approaches to the resonance region.