In this talk, I will highlight the developments of new multireference methods for simulating electronically excited states and spectroscopic properties of molecules with challenging electronic structure. My talk will consist of two parts. First, I will present a new implementation of quasidegenerate second-order N-electron valence perturbation theory (SO-QDNEVPT2) that simultaneously incorporates electron correlation and spin-orbit coupling effects. I will demonstrate the applications of SO-QDNEVPT2 to heavy element compounds and discuss the importance of quasidegenerate treatment of spin orbit coupling in these systems. In the second part of my talk, I will give an overview of recent developments in multireference algebraic diagrammatic construction theory (MR-ADC), including MR-ADC for simulating X-ray absorption spectra, incorporating spin orbit coupling, and applications of MR-ADC to open-shell systems. I will conclude by outlining the prospects for future developments of these methods.

New multireference approaches for electron correlation and spin–orbit coupling in excited states and spectra

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ACS Spring 2023

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