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Third-order Properties

The following third-order properties can be computed currently:

a) at the HF-SCF level it is possible to compute the static hyperpolarizability as well as Raman intensities (via geometrical derivatives of the polarizability tensor);

b) at electron-correlated level (CCSD), it is possible to compute currently static and dynamical hyperpolarizabilities, Raman intensities and Verdet constants provided the orbital relaxation effects are discarded for the electric-field (and, if applicable, magnetic-field) perturbations.

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Page last modified on January 13, 2009, at 04:32 AM
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CFOUR is partially supported by the U.S. National Science Foundation.