Compounds containing the heavier metal atoms familiar to inorganic and organometallic chemists present a special challenge to molecular modeling, due to the fast-moving core electrons present in these heavy elements. The relativistic effects needed to model such systems are taken into account with ADF's ZORA method, which is an efficient means to approximate the reletivistic effects in the Dirac equation. Spin-orbit coupling, which can also be important in heavy element compounds, can be modeled as well.
The ADF approach eliminates the need for pseudopotential / effective core potential (ECP) approximations, allowing all elements to be modeled with all-electron basis sets. Users recommend ADF for its ability to provide the same stability for complex open-shell transition metal, lanthanide and actinide compounds as for simpler systems containing only light atoms.
Example publications: The 32 electron rule,
A 120 atom Ag cluster,
A dodecavalent Mo complex.
ADF User Documentation: relativistic effects
ADF-GUI: model Hamiltonians
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