Valay Agarawal

Spin Manifolds in the [Fe4S4(SCH3)4]2– Cluster from Localized Active Space State Interaction Singles and Pair-Density Functional Theory

Abstract Iron–sulfur clusters play central roles in biological photosynthesis, respiration, and catalysis. The [Fe4S4(SCH3)4]2– cluster possesses a dense manifold of low-lying electronic states arising from strong magnetic interactions among the Fe centers, making its electronic...