Algebraic diagrammatic construction (ADC) theory is a widely used technique to compute excited-state energies molecules. In conventional ADC, single-reference perturbation theory (PT) is used to efficiently compute approximate linear response functions (also known as propagator) which provide direct to access to spectroscopic properties, such as transition amplitudes and spectral densities. Although ADC has been applied to a variety of problems, it is not reliable for muti-reference and open-shell systems. In this work we present a new multi-reference formulation of ADC for ionization energies (IP-MR-ADC). By employing a multi-reference perturbation expansion, IP-MR-ADC allows to compute ionization energies and density of states of strongly correlated systems. In contrast to conventional multi-reference PT, IP-MR-ADC provides access to ionization energies not only inside complete active space (CAS), but also outside of CAS.

Multi-reference algebraic diagrammatic construction theory for ionization energies

2019 Fall National Meeting

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