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

Journal Article · · Proceedings of the National Academy of Sciences of the United States of America
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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.

Research Organization:
Univ. of Minnesota, Minneapolis, MN (United States). Nanoporous Materials Genome Center
Sponsoring Organization:
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)
Grant/Contract Number:
SC0015997; SC0008688; FG02-17ER16362
OSTI ID:
1471772
Alternate ID(s):
OSTI ID: 1491750; OSTI ID: 2311180
Journal Information:
Proceedings of the National Academy of Sciences of the United States of America, Journal Name: Proceedings of the National Academy of Sciences of the United States of America Vol. 115 Journal Issue: 41; ISSN 0027-8424
Publisher:
National Academy of Sciences, Washington, DC (United States)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 131 works
Citation information provided by
Web of Science

References (35)

Generalized Gradient Approximation Made Simple journal October 1996
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
Generalized Kohn-Sham schemes and the band-gap problem journal February 1996
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures journal July 2011
MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids journal February 2016
New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals journal July 2014
Performance of Density Functionals for Activation Energies of Re-Catalyzed Organic Reactions journal January 2014
Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals journal January 2010
Assessment of DFT Methods for Computing Activation Energies of Mo/W-Mediated Reactions journal September 2015
Theoretical DFT study of homonuclear and binary transition-metal dimers journal January 2015
Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment journal January 2010
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation journal June 1986
A new inhomogeneity parameter in density-functional theory journal August 1998
Trends in R−X Bond Dissociation Energies (R = Me, Et, i -Pr, t -Bu; X = H, CH 3 , OCH 3 , OH, F):  A Surprising Shortcoming of Density Functional Theory journal August 2005
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions journal November 2006
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions journal October 2008
Toward reliable density functional methods without adjustable parameters: The PBE0 model journal April 1999
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions journal January 2017
Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes journal March 2018
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids journal September 2003
New exchange-correlation density functionals: The role of the kinetic-energy density journal June 2002
A new mixing of Hartree–Fock and local density‐functional theories journal January 1993
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals journal July 2007
Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence journal January 2013
Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies journal December 2012
Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics journal July 2017
Performance of Density Functionals for Activation Energies of Zr-Mediated Reactions journal October 2013
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions journal June 2005
Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals journal January 2015
A novel form for the exchange-correlation energy functional journal July 1998
Development and assessment of new exchange-correlation functionals journal October 1998
Beyond the local-density approximation in calculations of ground-state electronic properties journal August 1983
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections journal January 2008
Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions journal November 2011

Figures / Tables (40)

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

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
bond energies
chemical reaction barriers
density functional theory
electronic structure
thermochemistry