Development of the relativistic theory for electronic states

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The importance of relativistic effects in chemical phenomena in heavy element containing systems has recently been well recognized. We have developed one-component SCF, MCSCF, and CI methods with including spin-orbit CI interactions. In this study, we have further extended our computational methodologies to make it possible to compute electronic transition moments and nonadiabatic coupling elements with large-scale spin-orbit CI wavefunctions. With these developments, we have studied carried on f-f transitions of lanthanide molecular systems, analyzed nonadiabatic interactions during molecular dissociation and quantum interference seen in angular momentum polarization of dissociation fragments, and electronic structures of clusters consistent of transition metals and organic compounds.