Density functional calculations of molecular electric properties in iron containing systems

Abstract

Calculations of dipole moments, static mean polarizabilities and mean first hyperpolarizabilities of iron containing systems calculated in the framework of density functional theory are presented. The calculations were of all-electron type and performed using a finite field approach implemented in the density functional program A llC hem. A newly developed first-order field induced iron basis set for density functional calculation was employed. The calculated properties are in good agreement with the data available in the literature. This work shows that the employed iron basis set can be used to compute reliable molecular electric properties of iron containing compounds.