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Geometry Optimization And Property Calculation For Excited States

Analytic gradients are available for some of the schemes for the treatment of excited states (EOM-CC2, EOM-CCSD(2), EOM-CCSD) such that geometry optimizations can be performed, transition-state searches carried out, first-order properties determined or a harmonic-frequency calculations performed. Note that for such calculations the usual keywords (in addition to those for the excited state treatment) need to be supplied.

There is only one important restriction that for all the calculations mentioned above just one electronically excited state can be investigated in one calculation. There is no possibility to treat in such calculations simultaneously more than one state.

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Page last modified on January 15, 2009, at 10:30 PM
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CFOUR is partially supported by the U.S. National Science Foundation.