Geometry and electronic structure of porphyrins and porphyrazines

We present a theoretical investigation based on density functional theory of the geometry and electronic structure of free base porphyrin and porphyrazine and their magnesium and palladium derivatives. The calculations are performed within the local density approximation and make use of pseudopotentials and plane wave basis functions. Our results are in good agreement with experiment and other ab initio methods using localized basis sets. A comparison between the different molecules is made.