Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes
Abstract
Recently, Tao and Mo derived a meta-generalized gradient approximation functional based on a model exchange-correlation hole. In this work, the performance of this functional is assessed on standard test sets, using the 6-311++G(3df,3pd) basis set. These test sets include 223 G3/99 enthalpies of formation, 99 atomization energies, 76 barrier heights, 58 electron affinities, 8 proton affinities, 96 bond lengths, 82 harmonic vibrational frequencies, 10 hydrogen-bonded molecular complexes, and 22 atomic excitation energies. Here our calculations show that the Tao-Mo functional can achieve high accuracy for most properties considered, relative to the local spin-density approximation, Perdew-Burke-Ernzerhof, and Tao-Perdew-Staroverov-Scuseria functionals. In particular, it yields the best accuracy for proton affinities, harmonic vibrational frequencies, hydrogen-bond dissociation energies and bond lengths, and atomic excitation energies.
- Authors:
-
- Temple Univ., Philadelphia, PA (United States)
- Temple Univ., Philadelphia, PA (United States); Kunming Univ. of Science and Technology, Kunming (China)
- Princeton Univ., Princeton, NJ (United States)
- The Univ. of Western Ontario, London, ON (Canada)
- Rice Univ., Houston, TX (United States)
- Publication Date:
- Research Org.:
- Temple Univ., Philadelphia, PA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1474133
- Alternate Identifier(s):
- OSTI ID: 1336838
- Grant/Contract Number:
- FG02-09ER16053; SC0001474
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 145; Journal Issue: 23; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS
Citation Formats
Mo, Yuxiang, Tian, Guocai, Car, Roberto, Staroverov, Viktor N., Scuseria, Gustavo E., and Tao, Jianmin. Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes. United States: N. p., 2016.
Web. doi:10.1063/1.4971853.
Mo, Yuxiang, Tian, Guocai, Car, Roberto, Staroverov, Viktor N., Scuseria, Gustavo E., & Tao, Jianmin. Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes. United States. https://doi.org/10.1063/1.4971853
Mo, Yuxiang, Tian, Guocai, Car, Roberto, Staroverov, Viktor N., Scuseria, Gustavo E., and Tao, Jianmin. Mon .
"Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes". United States. https://doi.org/10.1063/1.4971853. https://www.osti.gov/servlets/purl/1474133.
@article{osti_1474133,
title = {Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes},
author = {Mo, Yuxiang and Tian, Guocai and Car, Roberto and Staroverov, Viktor N. and Scuseria, Gustavo E. and Tao, Jianmin},
abstractNote = {Recently, Tao and Mo derived a meta-generalized gradient approximation functional based on a model exchange-correlation hole. In this work, the performance of this functional is assessed on standard test sets, using the 6-311++G(3df,3pd) basis set. These test sets include 223 G3/99 enthalpies of formation, 99 atomization energies, 76 barrier heights, 58 electron affinities, 8 proton affinities, 96 bond lengths, 82 harmonic vibrational frequencies, 10 hydrogen-bonded molecular complexes, and 22 atomic excitation energies. Here our calculations show that the Tao-Mo functional can achieve high accuracy for most properties considered, relative to the local spin-density approximation, Perdew-Burke-Ernzerhof, and Tao-Perdew-Staroverov-Scuseria functionals. In particular, it yields the best accuracy for proton affinities, harmonic vibrational frequencies, hydrogen-bond dissociation energies and bond lengths, and atomic excitation energies.},
doi = {10.1063/1.4971853},
journal = {Journal of Chemical Physics},
number = 23,
volume = 145,
place = {United States},
year = {Mon Dec 19 00:00:00 EST 2016},
month = {Mon Dec 19 00:00:00 EST 2016}
}
Web of Science
Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized ( meta -)GGA Density Functionals
journal, November 2009
- Goerigk, Lars; Grimme, Stefan
- Journal of Chemical Theory and Computation, Vol. 6, Issue 1
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
journal, March 2014
- Peverati, Roberto; Truhlar, Donald G.
- Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
journal, July 2009
- Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I.
- Physical Review Letters, Vol. 103, Issue 2
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
Accurate finite-element multi-grid (FEM-MG) description for angular momentum and spin dependences of Kohn–Sham density functionals for axially restricted calculations on first-row atoms and dimers
journal, October 1998
- v. Kopylow, A.; Kolb, D.
- Chemical Physics Letters, Vol. 295, Issue 5-6
Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States
journal, December 2006
- Zhao, Yan; Truhlar, Donald G.
- The Journal of Physical Chemistry A, Vol. 110, Issue 49
The ground-state spectroscopic constants of Be2 revisited
journal, April 1999
- Martin, Jan M. L.
- Chemical Physics Letters, Vol. 303, Issue 3-4
Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988
- Becke, A. D.
- Physical Review A, Vol. 38, Issue 6
Energies of organic molecules and atoms in density functional theory
journal, January 2004
- Csonka, G�bor I.; Ruzsinszky, Adrienn; Tao, Jianmin
- International Journal of Quantum Chemistry, Vol. 101, Issue 5
Performance of a nonempirical meta–generalized gradient approximation density functional for excitation energies
journal, February 2008
- Tao, Jianmin; Tretiak, Sergei; Zhu, Jian-Xin
- The Journal of Chemical Physics, Vol. 128, Issue 8
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
journal, August 1980
- Vosko, S. H.; Wilk, L.; Nusair, M.
- Canadian Journal of Physics, Vol. 58, Issue 8
Exact-exchange energy density in the gauge of a semilocal density-functional approximation
journal, January 2008
- Tao, Jianmin; Staroverov, Viktor N.; Scuseria, Gustavo E.
- Physical Review A, Vol. 77, Issue 1
Note: The performance of new density functionals for a recent blind test of non-covalent interactions
journal, November 2016
- Mardirossian, Narbe; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 145, Issue 18
Improved lower bound on the indirect Coulomb energy
journal, March 1981
- Lieb, Elliott H.; Oxford, Stephen
- International Journal of Quantum Chemistry, Vol. 19, Issue 3
Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
journal, May 1989
- Miehlich, Burkhard; Savin, Andreas; Stoll, Hermann
- Chemical Physics Letters, Vol. 157, Issue 3
Correlation Energy of an Electron Gas with a Slowly Varying High Density
journal, January 1968
- Ma, SHANG-kENG; Brueckner, Keith A.
- Physical Review, Vol. 165, Issue 1
Gaussian‐1 theory of molecular energies for second‐row compounds
journal, August 1990
- Curtiss, Larry A.; Jones, Christopher; Trucks, Gary W.
- The Journal of Chemical Physics, Vol. 93, Issue 4
Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods
journal, March 2005
- Zhao, Yan; González-García, Núria; Truhlar, Donald G.
- The Journal of Physical Chemistry A, Vol. 109, Issue 9
Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory
journal, July 1996
- Bauernschmitt, Rüdiger; Ahlrichs, Reinhart
- Chemical Physics Letters, Vol. 256, Issue 4-5
Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes
journal, July 2009
- Johnson, Erin R.; Becke, Axel D.; Sherrill, C. David
- The Journal of Chemical Physics, Vol. 131, Issue 3
Hartree-Fock exchange energy of an inhomogeneous electron gas
journal, June 1983
- Becke, A. D.
- International Journal of Quantum Chemistry, Vol. 23, Issue 6
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
- Zhao, Yan; Truhlar, Donald G.
- Theoretical Chemistry Accounts, Vol. 120, Issue 1-3
Spin-density gradient expansion for the kinetic energy
journal, August 1979
- Oliver, G. L.; Perdew, J. P.
- Physical Review A, Vol. 20, Issue 2
Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence
journal, January 2013
- Sun, Jianwei; Haunschild, Robin; Xiao, Bing
- The Journal of Chemical Physics, Vol. 138, Issue 4
Optimized Lieb-Oxford bound for the exchange-correlation energy
journal, April 1999
- Kin-Lic Chan, Garnet; Handy, Nicholas C.
- Physical Review A, Vol. 59, Issue 4
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
journal, June 2016
- Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo
- Nature Chemistry, Vol. 8, Issue 9
Meta-generalized gradient approximation for the exchange-correlation hole with an application to the jellium surface energy
journal, May 2006
- Constantin, Lucian A.; Perdew, John P.; Tao, Jianmin
- Physical Review B, Vol. 73, Issue 20
Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals
journal, January 2015
- Yu, Haoyu S.; Zhang, Wenjing; Verma, Pragya
- Physical Chemistry Chemical Physics, Vol. 17, Issue 18
Erratum: “Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes” [J. Chem. Phys. 119, 12129 (2003)]
journal, January 2004
- Staroverov, Viktor N.; Scuseria, Gustavo E.; Tao, Jianmin
- The Journal of Chemical Physics, Vol. 121, Issue 22
Strongly Constrained and Appropriately Normed Semilocal Density Functional
journal, July 2015
- Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P.
- Physical Review Letters, Vol. 115, Issue 3
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
Gaussian‐1 theory: A general procedure for prediction of molecular energies
journal, May 1989
- Pople, John A.; Head‐Gordon, Martin; Fox, Douglas J.
- The Journal of Chemical Physics, Vol. 90, Issue 10
Accurate van der Waals coefficients between fullerenes and fullerene-alkali atoms and clusters: Modified single-frequency approximation
journal, August 2016
- Tao, Jianmin; Mo, Yuxiang; Tian, Guocai
- Physical Review B, Vol. 94, Issue 8
Assessment of Gaussian-3 and density functional theories for a larger experimental test set
journal, May 2000
- Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C.
- The Journal of Chemical Physics, Vol. 112, Issue 17
Long-Range van der Waals Interaction
journal, July 2013
- Tao, Jianmin; Perdew, John P.; Ruzsinszky, Adrienn
- International Journal of Modern Physics B, Vol. 27, Issue 18
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988
- Lee, Chengteh; Yang, Weitao; Parr, Robert G.
- Physical Review B, Vol. 37, Issue 2
Excitation Energies from Time-Dependent Density-Functional Theory
journal, February 1996
- Petersilka, M.; Gossmann, U. J.; Gross, E. K. U.
- Physical Review Letters, Vol. 76, Issue 8
Dynamical screening of van der Waals interactions in nanostructured solids: Sublimation of fullerenes
journal, April 2015
- Tao, Jianmin; Yang, Jing; Rappe, Andrew M.
- The Journal of Chemical Physics, Vol. 142, Issue 16
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
journal, January 2012
- Peverati, Roberto; Truhlar, Donald G.
- Physical Chemistry Chemical Physics, Vol. 14, Issue 47
Challenges for Density Functional Theory
journal, December 2011
- Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao
- Chemical Reviews, Vol. 112, Issue 1
Density-based mixing parameter for hybrid functionals
journal, January 2011
- Marques, Miguel A. L.; Vidal, Julien; Oliveira, Micael J. T.
- Physical Review B, Vol. 83, Issue 3
Excitation energies from time-dependent density-functional theory beyond the adiabatic approximation
journal, January 2004
- Ullrich, C. A.; Burke, Kieron
- The Journal of Chemical Physics, Vol. 121, Issue 1
Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
journal, November 2012
- Hao, Pan; Sun, Jianwei; Xiao, Bing
- Journal of Chemical Theory and Computation, Vol. 9, Issue 1
A new parametrization of exchange–correlation generalized gradient approximation functionals
journal, April 2001
- Boese, A. Daniel; Handy, Nicholas C.
- The Journal of Chemical Physics, Vol. 114, Issue 13
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
journal, June 1986
- Perdew, John P.
- Physical Review B, Vol. 33, Issue 12
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
journal, November 2006
- Zhao, Yan; Truhlar, Donald G.
- The Journal of Chemical Physics, Vol. 125, Issue 19, Article No. 194101
MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions
journal, January 2016
- Yu, Haoyu S.; He, Xiao; Li, Shaohong L.
- Chemical Science, Vol. 7, Issue 8
Density functionals for the strong-interaction limit
journal, June 2000
- Seidl, Michael; Perdew, John P.; Kurth, Stefan
- Physical Review A, Vol. 62, Issue 1
Performance of recently developed kinetic energy density functionals for the calculation of hydrogen binding strengths and hydrogen-bonded structures
journal, September 2000
- Rabuck, Angela D.; Scuseria, Gustavo E.
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 104, Issue 6
Density-Functional Theory for Time-Dependent Systems
journal, March 1984
- Runge, Erich; Gross, E. K. U.
- Physical Review Letters, Vol. 52, Issue 12
Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999
- Adamo, Carlo; Barone, Vincenzo
- The Journal of Chemical Physics, Vol. 110, Issue 13
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
journal, March 1999
- Ernzerhof, Matthias; Scuseria, Gustavo E.
- The Journal of Chemical Physics, Vol. 110, Issue 11
Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics †
journal, December 2008
- Karton, Amir; Tarnopolsky, Alex; Lamère, Jean-François
- The Journal of Physical Chemistry A, Vol. 112, Issue 50
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
journal, September 2003
- Tao, Jianmin; Perdew, John P.; Staroverov, Viktor N.
- Physical Review Letters, Vol. 91, Issue 14
Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds
journal, June 1991
- Curtiss, Larry A.; Raghavachari, Krishnan; Trucks, Gary W.
- The Journal of Chemical Physics, Vol. 94, Issue 11
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008
- Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I.
- Physical Review Letters, Vol. 100, Issue 13
Kinetic-energy-density dependent semilocal exchange-correlation functionals: S
journal, September 2016
- Della Sala, Fabio; Fabiano, Eduardo; Constantin, Lucian A.
- International Journal of Quantum Chemistry, Vol. 116, Issue 22
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992
- Perdew, John P.; Chevary, J. A.; Vosko, S. H.
- Physical Review B, Vol. 46, Issue 11
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
journal, January 1997
- Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C.
- The Journal of Chemical Physics, Vol. 106, Issue 3
Left-right correlation energy
journal, March 2001
- Handy, Nicholas C.; Cohen, Aron J.
- Molecular Physics, Vol. 99, Issue 5
Bonding in C
journal, January 1995
- Goursot, A.; Malrieu, J. P.; Salahub, D. R.
- Theoretica Chimica Acta, Vol. 91, Issue 3
One - determinantal pure state versus ensemble Kohn-Sham solutions in the case of strong electron correlation: CH 2 and C 2
journal, September 1998
- Schipper, P. R. T.; Gritsenko, O. V.; Baerends, E. J.
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 99, Issue 5
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
journal, December 2003
- Staroverov, Viktor N.; Scuseria, Gustavo E.; Tao, Jianmin
- The Journal of Chemical Physics, Vol. 119, Issue 23
Exchange splitting of ferromagnetic nickel within the local potential approximation
journal, October 1981
- Rasolt, M.; Davis, H. L.
- Physics Letters A, Vol. 86, Issue 1
Predicting Energetics of Supramolecular Systems Using the XDM Dispersion Model
journal, August 2015
- Otero-de-la-Roza, A.; Johnson, Erin R.
- Journal of Chemical Theory and Computation, Vol. 11, Issue 9
Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures
journal, October 2011
- Santra, Biswajit; Klimeš, Jiří; Alfè, Dario
- Physical Review Letters, Vol. 107, Issue 18
Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation
journal, October 2016
- Peng, Haowei; Yang, Zeng-Hui; Perdew, John P.
- Physical Review X, Vol. 6, Issue 4
Comment on “Concerning the applicability of density functional methods to atomic and molecular negative ions” [J. Chem. Phys. 105 , 862 (1996)]
journal, June 1997
- Rösch, Notker; Trickey, S. B.
- The Journal of Chemical Physics, Vol. 106, Issue 21
Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities
journal, July 1998
- Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan
- The Journal of Chemical Physics, Vol. 109, Issue 1
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994
- Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
- The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627
A novel form for the exchange-correlation energy functional
journal, July 1998
- Van Voorhis, Troy; Scuseria, Gustavo E.
- The Journal of Chemical Physics, Vol. 109, Issue 2
Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability
journal, January 2016
- Tao, Jianmin; Rappe, Andrew M.
- The Journal of Chemical Physics, Vol. 144, Issue 3
Gaussian-3 (G3) theory for molecules containing first and second-row atoms
journal, November 1998
- Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C.
- The Journal of Chemical Physics, Vol. 109, Issue 18
Range separated hybrids of pair coupled cluster doubles and density functionals
journal, January 2015
- Garza, Alejandro J.; Bulik, Ireneusz W.; Henderson, Thomas M.
- Physical Chemistry Chemical Physics, Vol. 17, Issue 34
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
journal, October 2011
- Peverati, Roberto; Truhlar, Donald G.
- The Journal of Physical Chemistry Letters, Vol. 2, Issue 21
Works referencing / citing this record:
Benchmark DFT studies on C–CN homolytic cleavage and screening the substitution effect on bond dissociation energy
journal, January 2019
- Kosar, Naveen; Ayub, Khurshid; Gilani, Mazhar Amjad
- Journal of Molecular Modeling, Vol. 25, Issue 2
Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids
journal, October 2018
- Tran, Fabien; Kovács, Péter; Kalantari, Leila
- The Journal of Chemical Physics, Vol. 149, Issue 14
Accurate lattice geometrical parameters and bulk moduli from a semilocal density functional
journal, September 2018
- Mo, Yuxiang; Tang, Hong; Bansil, Arun
- AIP Advances, Vol. 8, Issue 9
Long-range dispersion-corrected density functional for noncovalent interactions
journal, October 2019
- Tang, Hong; Tao, Jianmin
- International Journal of Modern Physics B, Vol. 33, Issue 26