Algebraic diagrammatic construction (ADC) theory is a special class of propagator methods that offers the benefits of relatively-low computational cost, the Hermitian eigenvalue problem, and access to excited state properties. One of the main limitations of the conventional ADC method is its inability to describe strong electron correlation, which results in an inaccurate treatment of ground and excited electronic states of systems with open-shell and multi-reference character. Recently, a multi-reference form of ADC (MR-ADC) has been proposed by our group. In this work, we present a second-order formulation of MR-ADC for the polarization propagator that provides reliable and efficient access to excitation energies and transition intensities of strongly correlated systems. We outline the general theory and implementation of this new method and demonstrate its preliminary results for a variety of benchmark systems.

Second-order multi-reference algebraic diagrammatic construction theory for excited electronic states

2019 Fall National Meeting

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