Abstract
An algorithm for the calculation of molecular polarizability is developed for the determination of the first hyperpolarizability. The first-order singly excited configuration interaction response function, which is determined during the calculation of the second-order energy, is used to directly evaluate the third-order expression. The resulting computational effort is on the order of the self-consistent field (SCF) step. The method is therefore more efficient than a finite-field (FF) calculation, which involves several SCF points. The method is tested using the intermediate neglect of differential overlap/spectroscopic model Hamiltonian to calculate hyperpolarizabilities. These values are compared to a previous complete neglect of differential overlap (CNDO/2) FF study, and to ab initio calculations performed with various basis sets and levels of theory. The effects of the semiempirical basis are also studied with calculations that contain polarization functions added to hydrogen centers.
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