Electron–Nucleus Hyperfine Coupling Calculated from Restricted Active Space Wavefunctions and an Exact Two-Component Hamiltonian

Feng, Rulin; Duignan, Thomas J.; Autschbach, Jochen

doi:10.1021/acs.jctc.0c01005

Electron–Nucleus Hyperfine Coupling Calculated from Restricted Active Space Wavefunctions and an Exact Two-Component Hamiltonian

Journal Article · Fri Jan 01 00:00:00 EST 2021 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.0c01005· OSTI ID:1831062

^[1]; Duignan, Thomas J. ^[2]; ^[2]

Univ. at Buffalo, NY (United States); University at Buffalo, State University of New York
Univ. at Buffalo, NY (United States)

Exact two-component (X2C) relativistic nuclear hyperfine magnetic field operators were incorporated in X2C ab-initio wavefunction calculations at the multi-reference restricted active space (RAS) level for calculations of nuclear hyperfine magnetic properties. Spin-orbit coupling was treated via RAS state interaction (SO-RASSI). The method was tested by calculations of electron – nucleus hyperfine coupling constants. The approach, implemented in the OpenMolcas program, overcomes a major limitation of a previous SO-RASSI implementation for hyperfine coupling that relied on non-relativistic hyperfine operators [J. Chem. Theor. Comput. 2015, 11, 538–549] and therefore had only limited applicability. Furthermore, results from calculations on systems with light and heavy main group elements, transition metals, lanthanides, and one actinide complex, demonstrate reasonably good agreement with experimental data, where available, as long as the active space can generate sufficient spin polarization.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Pennsylvania, Philadelphia, PA (United States)

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

Grant/Contract Number:: SC0020169

OSTI ID:: 1831062

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 1 Vol. 17; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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