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Calculation Of Relativistic Corrections

Relativistic corrections to energies, geometries, first- and second-order properties can be computed using perturbative techniques. The available schemes currently are MVD1, MVD2, and second-order DPT. The corresponding treatments are invoked using the keyword RELATIVISTIC. i.e., RELATIVISTIC=MVD1 requests a MVD1 treatment, RELATIVISTIC=MVD2 a MVD2 treatment, and RELATIVISTIC=DPT2 a second-order DPT treatment.

The MVD1 and MVD2 schemes can be used for the computation of relativistic corrections to energies and nuclear forces needed in geometry optimizations based on analytic gradients. Second-order DPT can be used for the calculation of relativistic corrections to energies, nuclear forces, first-order properties such as dipole moment, quadrupole moment, and electric-field gradients, as well as for static and frequency-dependent polarizabilities. All these calculations are invoked with the usual keywords except that in addition the RELATIVISTIC keyword need to be set.

Examples

relativistic corrections to energies

relativistic corrections to geometries (not part of the public release)

relativistic corrections to first-order properties (not part of the public release)

relativistic corrections to second-order properties (not part of the public release)

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Page last modified on April 25, 2014, at 05:33 PM
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CFOUR is partially supported by the U.S. National Science Foundation.