Multireference Equation-of-Motion Driven Similarity Renormalization Group: Theoretical Foundations and Applications to Ionized States

Zhao, Zijun; Li, Shuhang; Evangelista, Francesco A.

doi:10.1021/acs.jctc.5c00992

Title: Multireference Equation-of-Motion Driven Similarity Renormalization Group: Theoretical Foundations and Applications to Ionized States

Journal Article · Thu Aug 14 00:00:00 UTC 2025 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.5c00992 · OSTI ID:2587090

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Emory Univ., Atlanta, GA (United States)

We present a formulation and implementation of an equation-of-motion (EOM) extension of the multireference driven similarity renormalization group (MR-DSRG) formalism for ionization potentials (IP-EOM-DSRG). The IP-EOM-DSRG formalism results in a Hermitian generalized eigenvalue problem, delivering accurate ionization potentials for strongly correlated systems. The EOM step scales as O(N⁵) with the basis set size N, allowing for efficient calculation of spectroscopic properties, such as transition energies and intensities. The IP-EOM-DSRG formalism is combined with three truncation schemes of the parent MR-DSRG theory: an iterative nonperturbative method with up to two-body excitations [MR-LDSRG(2)] and second- and third-order perturbative approximations [DSRG-MRPT2/3]. We benchmark these variants by computing (1) the vertical valence ionization potentials of a series of small molecules at both equilibrium and stretched geometries; (2) the spectroscopic constants of several low-lying electronic states of the OH, CN, N₂⁺, and CO⁺ radicals; and (3) the binding curves of low-lying electronic states of the CN radical. A comparison with experimental data and theoretical results shows that all three IP-EOM-DSRG methods accurately reproduce the vertical ionization potentials and spectroscopic constants of these systems. Notably, the DSRG-MRPT3 and MR-LDSRG(2) versions outperform several state-of-the-art multireference methods of comparable or higher cost.

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Research Organization:: Emory Univ., Atlanta, GA (United States); Emory University, Atlanta, GA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0024532

OSTI ID:: 2587090

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 16 Vol. 21; ISSN 1549-9626; ISSN 1549-9618

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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