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Recommendations For The Calculation Of Raman Intensities

Raman intensities can be only calculated at the CCSD level with orbital relaxation for the electric-field perturbations switched off. CCSDT, CCSDTQ, ... calculations, however, are possible using the interface to MRCC.

Note that the calculations are computationally rather demanding, as the evaluation of third derivatives of the energy is required.

The keyword ABCDTYPE=AOBASIS currently cannot be used in the calculation of Raman intensities.

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Page last modified on January 16, 2009, at 11:27 PM
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CFOUR is partially supported by the U.S. National Science Foundation.