Two-Component Multireference Restricted Active Space Configuration Interaction for the Computation of L-Edge X-ray Absorption Spectra

Jenkins, Andrew J.; Hu, Hang; Lu, Lixin; Frisch, Michael J.; Li, Xiaosong

doi:10.1021/acs.jctc.1c00564

Title: Two-Component Multireference Restricted Active Space Configuration Interaction for the Computation of L-Edge X-ray Absorption Spectra

Journal Article · 14 December 2021 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.1c00564 · OSTI ID:1870985

^[1]; Hu, Hang ^[2];

^[2]; Frisch, Michael J. ^[3];

^[2]

Univ. of Washington, Seattle, WA (United States); University of Washington
Univ. of Washington, Seattle, WA (United States)
Gaussian, Inc., Wallingford, CT (United States)

X-ray absorption spectroscopy is a powerful probe of local electronic and nuclear structure, providing insights into chemical processes. The theoretical prediction and interpretation of metal L-edge X-ray absorption spectra is complicated by both relativistic effects, including spin-orbit coupling, and by the multiconfigurational nature of the states involved. This work details an exact two-component multireference restricted active space configuration interaction (X2C-MRRASCI) scheme that uses an exact two-component state average complete active space self-consistent-field method (X2C-SA-CASSCF), which includes the spin-orbit coupling in a variational manner, for the accurate description of the electronic structure before using a restricted active space configuration interaction method to describe the core excited states of the X-ray spectrum. Benchmark calculations are presented for a series of iron containing complexes, with results showing key features of the spectrum being reproduced, including ligand to metal charge transfer and shake-up excitations.

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Research Organization:: Univ. of Washington, Seattle, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0006863; SC0021100

OSTI ID:: 1870985

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 1 Vol. 18; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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