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    Physical Insights into Quantum Phenomena and Function

    Quantifying and Understanding Errors in Molecular Geometries
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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2020, 11, 22, 9957–9964
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    https://doi.org/10.1021/acs.jpclett.0c03034
    Published November 10, 2020
    Copyright © 2020 American Chemical Society
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    Abstract

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    Electronic structure calculations are ubiquitous in most branches of chemistry, but all have errors in both energies and equilibrium geometries. Quantifying errors in possibly dozens of bond angles and bond lengths is a Herculean task. A single natural measure of geometric error is introduced, the geometry energy offset (GEO). GEO links many disparate aspects of geometry errors: a new ranking of different methods, quantitative insight into errors in specific geometric parameters, and insight into trends with different methods. GEO can also reduce the cost of high-level geometry optimizations and shows when geometric errors distort the overall error of a method. Results, including some surprises, are given for both covalent and weak interactions.

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    • GEO mathematical details, details on the γ expansion and D values, additional details on the results of figures in the main text, tables of Egeo and MAE values, additional GEO figures (PDF)

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    Cite this: J. Phys. Chem. Lett. 2020, 11, 22, 9957–9964
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpclett.0c03034
    Published November 10, 2020
    Copyright © 2020 American Chemical Society
    Request reuse permissions

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