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Ab Initio Summation Over States / SCI for Static and Dynamic Hyperpolarizabilities of Small Molecules

A Summation Over States (SOS) scheme for calculating the linear and nonlinear optical properties is implemented ab initio within the Configuration Interaction procedure including Single excitations (CIS). The potential of this SOS/CIS approach is assessed by considering the basis set dependence of the polarizability and first hyperpolarizability of a set of eight reference molecules, their comparison with Hartree-Fock and post HartreeFock techniques as well as with available experimental data. We emphasize the strength of this approach for analyzing the responses in terms of excited state contributions well-suited to the deduction of structure-property relationships. Secondly, the SOS/CIS technique is applied to an investigation of the three isomers of nitroaniline.