Revised M06 density functional for main-group and transition-metal chemistry
Abstract
Here, we present a new hybrid meta-GGA functional, revM06, which is based on adding Hartree-Fock exchange to the revM06-L functional form. As compared to the original M06 suite of density functionals, the resulting revM06 functional has significantly improved across-the-broad 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 correlated 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 rare-gas dimers. The revM06 functional also predicts more accurate results than M06 and M06-2X for most of the outside-the-training-set 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.
- Authors:
- Publication Date:
- Research Org.:
- Univ. of Minnesota, Minneapolis, MN (United States). Nanoporous Materials Genome Center
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)
- OSTI Identifier:
- 1471772
- Alternate Identifier(s):
- OSTI ID: 1491750; OSTI ID: 2311180
- Grant/Contract Number:
- SC0015997; SC0008688; FG02-17ER16362
- Resource Type:
- Published Article
- Journal Name:
- Proceedings of the National Academy of Sciences of the United States of America
- Additional Journal Information:
- Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Volume: 115 Journal Issue: 41; Journal ID: ISSN 0027-8424
- Publisher:
- National Academy of Sciences, Washington, DC (United States)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; bond energies; chemical reaction barriers; density functional theory; electronic structure; thermochemistry
Citation Formats
Wang, Ying, Verma, Pragya, Jin, Xinsheng, Truhlar, Donald G., and He, Xiao. Revised M06 density functional for main-group and transition-metal chemistry. United States: N. p., 2018.
Web. doi:10.1073/pnas.1810421115.
Wang, Ying, Verma, Pragya, Jin, Xinsheng, Truhlar, Donald G., & He, Xiao. Revised M06 density functional for main-group and transition-metal chemistry. United States. https://doi.org/10.1073/pnas.1810421115
Wang, Ying, Verma, Pragya, Jin, Xinsheng, Truhlar, Donald G., and He, Xiao. Thu .
"Revised M06 density functional for main-group and transition-metal chemistry". United States. https://doi.org/10.1073/pnas.1810421115.
@article{osti_1471772,
title = {Revised M06 density functional for main-group and transition-metal chemistry},
author = {Wang, Ying and Verma, Pragya and Jin, Xinsheng and Truhlar, Donald G. and He, Xiao},
abstractNote = {Here, we present a new hybrid meta-GGA functional, revM06, which is based on adding Hartree-Fock exchange to the revM06-L functional form. As compared to the original M06 suite of density functionals, the resulting revM06 functional has significantly improved across-the-broad 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 correlated 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 rare-gas dimers. The revM06 functional also predicts more accurate results than M06 and M06-2X for most of the outside-the-training-set 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.},
doi = {10.1073/pnas.1810421115},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 41,
volume = 115,
place = {United States},
year = {Thu Sep 20 00:00:00 EDT 2018},
month = {Thu Sep 20 00:00:00 EDT 2018}
}
https://doi.org/10.1073/pnas.1810421115
Web of Science
Figures / Tables:
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