期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 115, 期 41, 页码 10257-10262出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1810421115
关键词
bond energies; chemical reaction barriers; density functional theory; electronic structure; thermochemistry
资金
- National Key R&D Program of China [2016YFA0501700]
- National Natural Science Foundation of China [21673074, 21761132022]
- Shanghai Municipal Natural Science Foundation [18ZR1412600]
- Youth Top-Notch Talent Support Program of Shanghai
- New York University-East China Normal University Center for Computational Chemistry at New York University Shanghai
- US Department of Energy, Basic Energy Sciences Award [DE-FG02-17ER16362]
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 non-covalent 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.
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