  Relativistic exact two-component coupled-cluster calculations of molecular
sensitivity factors for nuclear Schiff moments (NSMs) are reported. We focus on
molecules containing heavy nuclei, especially octupole-deformed nuclei.
Analytic relativistic coupled-cluster gradient techniques are used and serve as
useful tools for identifying candidate molecules that sensitively probe for
physics beyond the Standard Model in the hadronic sector. Notably, these tools
enable straightforward ``black-box'' calculations. Two competing chemical
mechanisms that contribute to the NSM are analyzed, illuminating the physics of
ligand effects on NSM sensitivity factors.
