CORRELATED, STATIC AND DYNAMIC POLARIZABILITIES OF SMALL MOLECULES - COMPARISON OF 4 BLACK-BOX METHODS

Molecular static and dynamic polarizabilities for thirteen small molec ules have been calculated using four ''black box'' ab initio methods, the random phase approximation, RPA, the second-order polarization pro pagator approximation, SOPPA, the second-order polarization propagator approximation with coupled cluster singles and doubles amplitudes, SO PPA(CCSD), and the coupled cluster singles and doubles linear response function method, CCSDLR. The frequency dependence of the polarizabili ties is given in terms of the dipole oscillator strength sum rules or Cauchy moments S(-4) and S(-6). Two basis sets were employed, Sadlej's medium size polarized basis set and Dunning's correlation consistent basis set of triple-zeta quality augmented by two diffuse functions of each angular momentum (daug-cc-pVTZ). The results are compared to oth er theoretical results as well as to experimental values for the stati c polarizabilities, polarizability anisotropies, and Cauchy moments. F requency-dependent polarizabilities and polarizability anisotropies, c alculated at the CCSDLR level using the daug-cc-pVTZ basis set, are pr esented for five typical laser frequencies.