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

The LCGTO-MCP-LSD (linear combination of Gaussian type orbitals - model core potential - local spin density) method has already been tested in a wide range of applications, including transition metals, transition-metal clusters, transition-metal oxide molecules and clusters. In this contribution a very brief overview of the density functional methodology, some remarks on the program deMon, developed in our laboratory, and a survey on recent applications aimed at delimiting the possibilities and limitations are given. The most recent applications of DFT to transition-metal oxide diatomics are discussed focusing on the usefulness of the methodology in theoretical spectroscopy as well as in describing metal-oxygen bonding.