Accurate barrier heights using diffusion Monte Carlo

Krongchon, Kittithat; Busemeyer, Brian; Wagner, Lucas K.

doi:10.1063/1.4979059

Title: Accurate barrier heights using diffusion Monte Carlo

Journal Article · 29 March 2017 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.4979059 · OSTI ID:1535305

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Univ. of Illinois at Urbana-Champaign, Urbana, IL (United States). Dept. of Physics

Fixed node diffusion Monte Carlo (DMC) has been performed on a test set of forward and reverse barrier heights for 19 non-hydrogen-transfer reactions, and the nodal error has been assessed. The DMC results are robust to changes in the nodal surface, as assessed by using different mean-field techniques to generate single determinant wave functions. Using these single determinant nodal surfaces, DMC results in errors of 1.5(1) kcal/mol on barrier heights. Using the large data set of DMC energies, we attempted to find good descriptors of the fixed node error in this study. It does not correlate with a number of descriptors including change in density but does show some correlation with the gap between the highest occupied and lowest unoccupied orbital energies in the mean-field calculation.

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Research Organization:: Univ. of Illinois at Urbana-Champaign, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0008692

OSTI ID:: 1535305

Journal Information:: Journal of Chemical Physics, Vol. 146, Issue 12; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 17 works

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