Linear response functions for a vibrational configuration interaction state

Christiansen, Ove; Kongsted, Jacob; Paterson, Martin J.; Luis, Josep M.
December 2006
Journal of Chemical Physics;12/7/2006, Vol. 125 Issue 21, p214309
Academic Journal
Linear response functions are implemented for a vibrational configuration interaction state allowing accurate analytical calculations of pure vibrational contributions to dynamical polarizabilities. Sample calculations are presented for the pure vibrational contributions to the polarizabilities of water and formaldehyde. We discuss the convergence of the results with respect to various details of the vibrational wave function description as well as the potential and property surfaces. We also analyze the frequency dependence of the linear response function and the effect of accounting phenomenologically for the finite lifetime of the excited vibrational states. Finally, we compare the analytical response approach to a sum-over-states approach.


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