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A generally applicable approach for the calculation of relativisticone-electron properties with two-component wave functions is presented. Theformalism is explicitly evaluated for the example of quasi-relativisticwavefunctions obtained within the zeroth order regular approximation (ZORA).The wide applicability of the scheme is demonstrated for the calculation ofparity ($\mathcal{P}$) and time-reversal ($\mathcal{T}$) symmetry violatingproperties, which are important for searches of physics beyond the standardmodel of particle physics. The quality of the ZORA results is shown exemplarilyfor the molecules RaF and TlF by comparison to data from four-componentcalculations as far as available. Finally, the applicability of RaF inexperiments that search for $\mathcal{P,T}$-violation not only in theelectronic but also in quark sector is demonstrated.

Toolbox approach for quasi-relativistic calculation of molecular properties for precision tests of fundamental physics