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Calculation Of Frequency-dependent Hyperpolarizabilities

Computation of dynamical electric-dipole first hyperpolarizabilities is requested via the following keywords

For the general hyperpolarizability ß(-wy-wz;wy,wz)

PROP=DYN_HYP

For a second-harmonic-generation (SHG) hyperpolarizability ß(-2w;w,w)

PROP=SHG

For an optical-rectification (OR) hyperpolarizability ß(0;w,-w)

PROP=OPT_REC

An additional %frequency section is required in the ZMAT file, which should contain for a general hyperpolarizability two frequencies and for SHG and OR hyperpolarizablities a single frequency.

Currently this is only available for CCSD and with no orbital relaxation (DIFF_TYPE=UNRELAXED) and is not available for ABCDTYPE=AOBASIS.

Examples

SHG calculations
OR calculations
general hyperpolarizability calculations

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Page last modified on January 15, 2009, at 08:42 PM
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CFOUR is partially supported by the U.S. National Science Foundation.