Abstract
The article discusses available computational chemistry tools for the study of compounds with d- and f-block elements, i.e., transition metals, lanthanides, and actinides. Emphasis is put on available basis sets & pseudopotentials, relativistic Hamiltonians, electronic structure methods, and symmetry. The article continues with a presentation of data bases for molecular structures of metal complexes, thermochemistry, and energy barriers. Spin state energetics are discussed briefly. Finally, selected case studies are presented, focusing on electron density and spin density distributions and the associated electric and magnetic properties, and the phosphorescence of metal complexes & available tools to study this phenomenon.
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