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We present a hybrid metageneralized-gradient-approximation functional, revM06, which is based on adding Hartree-Fock exchange to the revM06-L functional form. Compared with the original M06 suite of density functionals, the resulting revM06 functional has significantly improved across-the-board accuracy for both main-group and transition-metal chemistry. The revM06 functional improves on the M06-2X functional for main-group and transition-metal bond energies, atomic excitation energies, isomerization energies of large molecules, molecular structures, and both weakly and strongly correlated atomic and molecular data, and it shows a clear improvement over M06 and M06-2X for noncovalent interactions, including smoother potential curves for raregas dimers. The revM06 functional also predicts more accurate results than M06 and M06-2X for most of the outside-the-trainingset test sets examined in this study. Therefore, the revM06 functional is well-suited for a broad range of chemical applications for both main-group and transition-metal elements.
|Original language||English (US)|
|Number of pages||6|
|Journal||Proceedings of the National Academy of Sciences of the United States of America|
|State||Published - Oct 9 2018|
Bibliographical noteFunding Information:
ACKNOWLEDGMENTS. We thank Haoyu Yu, Roberto Peverati, and Zoltán Varga for many helpful discussions; and the Supercomputer Center of East China Normal University for providing us with computational time. This work was supported by National Key R&D Program of China Grant 2016YFA0501700; National Natural Science Foundation of China Grants 21673074 and 21761132022; Shanghai Municipal Natural Science Foundation Grant 18ZR1412600; the Youth Top-Notch Talent Support Program of Shanghai; New York University–East China Normal University Center for Computational Chemistry at New York University Shanghai; and US Department of Energy, Basic Energy Sciences Award DE-FG02-17ER16362.
- Bond energies
- Chemical reaction barriers
- Density functional theory
- Electronic structure