DENSITY-FUNCTIONAL THEORY AND QUANTUM-CHEMISTRY - METALS AND METAL-OXIDES

The LCGTO-MCP-LSD (linear combination of Gaussian type orbitals - mode l core potential - local spin density) method has already been tested in a wide range of applications, including transition metals, transiti on-metal clusters, transition-metal oxide molecules and clusters. In t his contribution a very brief overview of the density functional metho dology, some remarks on the program deMon, developed in our laboratory , and a survey on recent applications aimed at delimiting the possibil ities and limitations are given. The most recent applications of DFT t o transition-metal oxide diatomics are discussed focusing on the usefu lness of the methodology in theoretical spectroscopy as well as in des cribing metal-oxygen bonding.