ANALYTICAL DERIVATIVES FOR MOLECULAR SOLUTES .3. HARTREE-FOCK STATIC POLARIZABILITY AND HYPERPOLARIZABILITIES IN THE POLARIZABLE CONTINUUM MODEL

We present the theory of the analytical calculation of the SCF dipole polarizability and hyperpolarizabilities for molecular solutes describ ed within the framework of the polarization continuum model. The formu lation refers to a cavity with an accurately modeled molecular shape. Calculations of the components of the alpha, beta, and gamma, polariza bility tensors of some polyatomic molecules, in different molecular co nformations are presented and discussed. (C) 1996 American Institute o f Physics.