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Title: 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:
; ; ; ORCiD logo; ORCiD logo
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
OSTI Identifier:
1471772
Alternate Identifier(s):
OSTI ID: 1491750
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. https://doi.org/10.1073/pnas.1810421115.
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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
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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.
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@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 = {2018},
month = {9}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1073/pnas.1810421115
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Cited by: 6 works
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Figures / Tables:

Table 1 Table 1: Mean unsigned errors (MUE in kcal/mol) for the 411 energetic data remaining in AME418 after the TMD-BE7a subdatabase is removed, and average rank (AR) on ten subdatabases of AME418 as listed in SI Appendix, Table S4, except that TMBE30 is replaced by TML-BE23.a
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      Figures / Tables found in this record:

      Table 1 (p. 13)table
      Fig. 1 (p. 14)figure
      Fig. 2 (p. 14)figure
      Fig. 3 (p. 15)figure
      Fig. 4 (p. 15)figure
      Table S1 (p. 32)table
      Table S2 (p. 35)table
      Table S3 (p. 36)table
      Table S4 (p. 37)table
      Table S5 (p. 38)table
      Table S6 (p. 39)table
      Table S7 (p. 40)table
      Table S8 (p. 41)table
      Table S9 (p. 42)table
      Table S10 (p. 43)table
      Table S11 (p. 44)table
      Table S12 (p. 45)table
      Table S13 (p. 46)table
      Table S14 (p. 47)table
      Table S15 (p. 48)table
      Table S16 (p. 49)table
      Table S17 (p. 50)table
      Table S18 (p. 51)table
      Table S19 (p. 52)table
      Table S20 (p. 53)table
      Table S21 (p. 56)table
      Table S-22: Part 2 (p. 58)table
      Table S-22: Part 3 (p. 58)table
      Table S22: Part 1 (p. 58)table
      Table S22: Part 4 (p. 58)table
      Table S22: Part 5 (p. 58)table
      Table S23 (p. 69)table
      Fig. S1 (p. 71)figure
      Fig. S2 (p. 72)figure
      Fig. S3 (p. 73)figure
      Fig. S4 (p. 74)figure
      Fig. S5 (p. 75)figure
      Fig. S6 (p. 76)figure
      Fig. S7 (p. 77)figure
      Fig. S8 (p. 78)figure
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