Abstract
The Intermediate Nelgect of Differential Overlap model for spectroscopy has been extended to lanthanide complexes by including spin-orbit coupling. The method uses atomic spectroscopy and model Dirac-Fock calculations on the lanthanide atoms and ions to obtain ionization potentials, Slater-Condon factors and basis sets. The spin-orbit interaction strength, ζ(nl), is acquired from atomic spectroscopy, and only one-center terms are formally included. Calculation then proceeds using one open-shell operator for all sevenf-orbitals initially assumed degenerate to generate starting non-relativistic molecular orbitals for the subsequent configuration-interaction and spin-orbit calculation.
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