Toward Accurate Spin–Orbit Splittings from Relativistic Multireference Electronic Structure Theory

Zhao, Zijun; Evangelista, Francesco A.

doi:10.1021/acs.jpclett.4c01372

Title: Toward Accurate Spin–Orbit Splittings from Relativistic Multireference Electronic Structure Theory

Journal Article · Tue Jul 02 00:00:00 UTC 2024 · Journal of Physical Chemistry Letters

DOI: https://doi.org/10.1021/acs.jpclett.4c01372 · OSTI ID:2404442

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Emory University, Atlanta, GA (United States)

Most nonrelativistic electron correlation methods can be adapted to account for relativistic effects, as long as the relativistic molecular spinor integrals are available, from either a four-, two-, or one-component mean-field calculation. Furthermore, relativistic multireference correlation methods remain a relatively unexplored area, with mixed evidence regarding the improvements brought by perturbative treatments. We report, for the first time, the implementation of state-averaged four-component relativistic multireference perturbation theories to second and third order based on the driven similarity renormalization group (DSRG). With our methods, named 4c-SA-DSRG-MRPT2 and 3, we find that the dynamical correlation included on top of 4c-CASSCF references can significantly improve the spin-orbit splittings in p-block elements and potential energy surfaces when compared to 4c-CASSCF and 4c-CASPT2 results. We further show that 4c-DSRG-MRPT2 and 3 are applicable to these systems over a wide range of the flow parameter, with systematic improvement from second to third order in terms of both improved error statistics and reduced sensitivity with respect to the flow parameter.

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

Sponsoring Organization:: Camille Dreyfus Teacher-Scholar; Camille and Henry Dreyfus Foundation; USDOE Office of Science (SC); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0024532

OSTI ID:: 2404442

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 28 Vol. 15; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Toward Accurate Spin–Orbit Splittings from Relativistic Multireference Electronic Structure Theory

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