Journal of Chemical Physics, Vol.101, No.2, 1282-1288, 1994
Static Dipole Polarizabilities of N-2, O-2, F2, and H2O
Standard ab initio methods are used to determine static dipole polarizabilities as the static limit of perturbational and derivative methods to calculate dynamic polarizabilities. The performance of multireference configuration-interaction wavefunctions in the perturbational procedure is found to be very promising for its application in dynamic polarizabilties calculations. Results of the perturbational and derivative approach based on wavefunctions of different structure are compared and improved dipole polarizabilities are obtained.
Keywords:FREQUENCY-DEPENDENT POLARIZABILITIES;HARTREE-FOCK APPROXIMATION;RESPONSE FUNCTIONS;DISPERSION;HYPERPOLARIZABILITIES;COEFFICIENTS;DERIVATIVES;MOMENTS;H-2;CH4