Revised M06 density functional for main-group and transition-metal chemistry

Ying Wang, Pragya Verma, Xinsheng Jin, Donald G Truhlar, Xiao He

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

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 languageEnglish (US)
Pages (from-to)10257-10262
Number of pages6
JournalProceedings of the National Academy of Sciences of the United States of America
Volume115
Issue number41
DOIs
StatePublished - Oct 9 2018

Bibliographical note

Funding 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.

Keywords

  • Bond energies
  • Chemical reaction barriers
  • Density functional theory
  • Electronic structure
  • Thermochemistry

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