Calculation of Response Properties with the Normalized Elimination of the Small Component Method

摘要

The normalized elimination of the small component method is a first principles two-component relativistic approach that leads to the Dirac-exact description of one-electron systems. Therefore, it is an ideal starting point for developing procedures, by which first- and second-order response properties can be routinely calculated. We present algorithms and methods for the calculation of molecular response properties such as geometries, dipole moments, hyperfine structure constants, vibrational frequencies and force constants, electric polarizabilities, infrared intensities and so forth. The described formalisms are applied to molecules containing mercury and other heavy elements, which require a relativistic treatment. Perspectives for the future development and application of Dirac-exact methods are outlined.