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Calculation Of Second-order Properties

Computation of static electric-dipole polarizabilities is requested via

PROP=SECOND_ORDER

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).

Examples

calculation of static polarizabilities