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Raman Intensities

Raman intensities (given via the geometrical derivatives of the polarizability tensor) can be computed analytically at the HF-SCF level (derivatives of the static polarizability) and at the CCSD level (derivatives of the static and dynamical polarizability with orbital relaxation with respect to the electric-field components suppressed). Raman intensities for higher-level CC methods such as CCSDT, CCSDTQ, ... as well as FCI can be computed using the interface to MRCC.

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Page last modified on January 12, 2009, at 07:21 PM
CFOUR is partially supported by the U.S. National Science Foundation.