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Accurate Water Properties from an Efficient ab Initio Method

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    Accurate Water Properties from an Efficient ab Initio Method
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    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2020, 16, 2, 974–987
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    https://doi.org/10.1021/acs.jctc.9b01018
    Published January 7, 2020
    Copyright © 2020 American Chemical Society
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    Abstract

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    Accurate prediction of the water properties from a low-cost ab initio method is still a foremost problem for chemists and physicists. Although density functional approaches starting from semilocal to hybrid exchange-correlation functionals are tested, they are not efficiently performing for all the properties together, especially considering energies, conformal ranking, structures, and dynamics of water. Also, the inclusion of the long-range van der Waals interaction does not improve the ordering stability of isomers. However, relying on the simple revision of the Tao-Mo (revTM) semilocal meta-generalized gradient approximation exchange-correlation functional, we demonstrate that many properties of the water clusters and ice phases can be accurately predicted. A consistent improvement over several popular ab initio methods is achieved, indicating the accuracy of this method for describing hydrogen bonding of water.

    Copyright © 2020 American Chemical Society

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    • Individual values of vibrational frequencies as obtained using different functionals and results from different basis set (PDF)

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    Cited By

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    This article is cited by 15 publications.

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    2. Bikash Patra, Subrata Jana, Lucian A. Constantin, Prasanjit Samal. Correct Structural Phase Stability of FeS2, TiO2, and MnO2 from a Semilocal Density Functional. The Journal of Physical Chemistry C 2021, 125 (7) , 4284-4291. https://doi.org/10.1021/acs.jpcc.0c11380
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    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2020, 16, 2, 974–987
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jctc.9b01018
    Published January 7, 2020
    Copyright © 2020 American Chemical Society
    Request reuse permissions

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