Modeling electronically excited states of molecular systems is significantly more challenging than modeling the electronic ground state because most of the time excited states are multi-configurational, that is, their electronic structure cannot be described to a good approximation by only a single way of distributing the electrons in the orbitals of a single Slater determinant. In this lecture I will describe our latest efforts concerning the development of multi-reference methods, including the SplitGAS (Split Generalized Active Space) and the MC-PDFT (Multi-Configuration Pair-Density Functional Theory) methods. Applications of these methods to the study of excited states of organic molecules and systems containing transition metals will be presented

Modeling excited states with multireference quantum chemical methods

249th National Meeting (2015)

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