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A proper theoretical description of electronic structure of the 3d orbitalsin the metal centers of functional metalorganics is a challenging problem. Inthis letter, we apply density functional theory and an exact diagonalizationmethod in a many body approach to study the ground state electronicconfiguration of an iron porphyrin (FeP) molecule. Our study reveals thatdynamical correlation effects are important, and FeP is a potential candidatefor realizing a spin crossover due to a subtle balance of crystal fieldeffects, on-site Coulomb repulsion and hybridization between the Fe d-orbitalsand ligand N p-states. The mechanism of switching between two close lyingelectronic configurations of Fe-d orbitals is shown. We discuss the generalityof the suggested approach and the possibility to properly describe theelectronic structure and related low energy physics of the whole class ofcorrelated metal centered organometallic molecules.

physical review. b./physical review. b

Correlated electron behavior of metalorganic molecules: insights from  density functional theory combined with many-body effects using exact  diagonalization