DMol Methodology and Applications
An overview of the DMol method, an implementation of the local density functional (LDF) approach for molecules, is presented. A brief review of the key features of the method, namely orbital expansions with accurate numerical basis sets (readily available for the whole periodic system), charge density and potential representation and automatic three dimensional integration is given. The now available analytical energy derivatives are discussed. Accurate calculated molecular geometries from the Hedin-Lundqvist local exchange correlation model for some transition metal compounds are compared to experiment and standard ab initio results. The geometry of planar Fe(II)porphine is investigated and compared to the assumed geometry for the molecules in the gas phase. The ground state is calculated to have 3E symmetry and the first excited state 3A2 g symmetry. Further calculations of low lying states of Fe(II)porphine show that both singlet and quintet spin states are higher in energy.
KeywordsDensity Functional Method Transition Metal Compound Spin Ground State High Spin Ground State Assumed Geometry
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