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Calculation Of Third-order Properties

Computation of static electric-dipole hyperpolarizabilities is requested via

PROP=HYPERPOL.

Currently this is only available for the CCSD approximation with either orbital relaxation included (DIFF_TYPE=RELAXED) or not (DIFF_TYPE=UNRELAXED).

Frequency-dependent hyperpolarizabilities are requested via the keywords PROP=SHG, PROP=OPT_REC OR PROP=DYN_HYP; those calculations have to be carried out with orbital relaxation turned off (DIFF_TYPE=UNRELAXED).

Verdet constants can be computed using the keyword PROP=VERDET.

Examples

Third-order property calculations

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Page last modified on January 15, 2009, at 09:01 PM
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CFOUR is partially supported by the U.S. National Science Foundation.