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Calculation Of Second-order Properties

Computation of static electric-dipole polarizabilities is requested via


For the calculation of other second-order properties, see section on NMR chemical shifts, nuclear spin-rotation tensors, ...

At the CC level, first-order properties can be either computed with orbital relaxation included (default option and usually recommended) or with orbital relaxation excluded (requested via DIFF_TYPE=UNRELAXED, consistent with the CC response theory treatment of higher order (frequency-dependent) properties).


calculation of static polarizabilities

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Page last modified on January 15, 2009, at 08:01 PM
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