Transition metal compounds and heavy elements

The relativistic methods (ZORA and spin-orbit coupling) and basis sets in ADF enable treatment of molecules with very heavy elements. The ADF approach removes the need for pseudopotential and effective core potential (ECP) approximations, even for lanthanides and actinides. Users recommend ADF for its ability to provide the same stability for complex open-shell transition metal compounds as for simpler systems containing only light atoms.

• basis sets for all elements
• relativistic effects (ZORA and spin-orbit coupling)

Links

ADF User Documentation: relativistic effects
ADF-GUI: model Hamiltonians