Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

Mardirossian, Narbe; Head-Gordon, Martin

doi:10.1063/1.4907719

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

Journal Article · Sat Feb 21 04:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4907719· OSTI ID:22416141

Mardirossian, Narbe ^[1]; Head-Gordon, Martin ^[1]

Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720 (United States)

A meta-generalized gradient approximation density functional paired with the VV10 nonlocal correlation functional is presented. The functional form is selected from more than 10{sup 10} choices carved out of a functional space of almost 10{sup 40} possibilities. Raw data come from training a vast number of candidate functional forms on a comprehensive training set of 1095 data points and testing the resulting fits on a comprehensive primary test set of 1153 data points. Functional forms are ranked based on their ability to reproduce the data in both the training and primary test sets with minimum empiricism, and filtered based on a set of physical constraints and an often-overlooked condition of satisfactory numerical precision with medium-sized integration grids. The resulting optimal functional form has 4 linear exchange parameters, 4 linear same-spin correlation parameters, and 4 linear opposite-spin correlation parameters, for a total of 12 fitted parameters. The final density functional, B97M-V, is further assessed on a secondary test set of 212 data points, applied to several large systems including the coronene dimer and water clusters, tested for the accurate prediction of intramolecular and intermolecular geometries, verified to have a readily attainable basis set limit, and checked for grid sensitivity. Compared to existing density functionals, B97M-V is remarkably accurate for non-bonded interactions and very satisfactory for thermochemical quantities such as atomization energies, but inherits the demonstrable limitations of existing local density functionals for barrier heights.

OSTI ID:: 22416141

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 7 Vol. 142; ISSN JCPSA6; ISSN 0021-9606

Country of Publication:: United States

Language:: English

References (151)

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters Bryantsev, Vyacheslav S.; Diallo, Mamadou S.; van Duin, Adri C. T. Journal of Chemical Theory and Computation, Vol. 5, Issue 4 https://doi.org/10.1021/ct800549f	journal	March 2009
An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics Peverati, Roberto; Truhlar, Donald G. Physical Chemistry Chemical Physics, Vol. 14, Issue 38 https://doi.org/10.1039/c2cp42025b	journal	January 2012
Reparameterization of a meta-generalized gradient approximation functional by combining TPSS exchange with τ1 correlation Zhang, Yue; Vela, Alberto; Salahub, Dennis R. Theoretical Chemistry Accounts, Vol. 118, Issue 3 https://doi.org/10.1007/s00214-007-0347-x	journal	June 2007
An accurate MGGA-based hybrid exchange-correlation functional Tao, Jianmin The Journal of Chemical Physics, Vol. 116, Issue 6 https://doi.org/10.1063/1.1447882	journal	February 2002
Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices Copeland, Kari L.; Tschumper, Gregory S. Journal of Chemical Theory and Computation, Vol. 8, Issue 5 https://doi.org/10.1021/ct300132e	journal	April 2012
Exchange energy functionals based on the density matrix expansion of the Hartree-Fock exchange term Van Voorhis, Troy; Scuseria, Gustavo Molecular Physics, Vol. 92, Issue 3 https://doi.org/10.1080/00268979709482131	journal	October 1997
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 103, Issue 2 https://doi.org/10.1103/physrevlett.103.026403	journal	July 2009
Density-functional exchange-energy approximation with correct asymptotic behavior Becke, A. D. Physical Review A, Vol. 38, Issue 6 https://doi.org/10.1103/physreva.38.3098	journal	September 1988
Nonlocal van der Waals density functional: The simpler the better Vydrov, Oleg A.; Van Voorhis, Troy The Journal of Chemical Physics, Vol. 133, Issue 24 https://doi.org/10.1063/1.3521275	journal	December 2010
Meta-GGA Exchange-Correlation Functional with a Balanced Treatment of Nonlocality Constantin, Lucian A.; Fabiano, E.; Della Sala, F. Journal of Chemical Theory and Computation, Vol. 9, Issue 5 https://doi.org/10.1021/ct400148r	journal	April 2013
New τ-dependent correlation functional combined with a modified Becke exchange Proynov, E.; Chermette, H.; Salahub, D. R. The Journal of Chemical Physics, Vol. 113, Issue 22 https://doi.org/10.1063/1.1321309	journal	December 2000
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions Goerigk, Lars; Grimme, Stefan Physical Chemistry Chemical Physics, Vol. 13, Issue 14 https://doi.org/10.1039/c0cp02984j	journal	January 2011
Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence Sun, Jianwei; Haunschild, Robin; Xiao, Bing The Journal of Chemical Physics, Vol. 138, Issue 4 https://doi.org/10.1063/1.4789414	journal	January 2013
Assessment of Density Functionals for π Systems: Energy Differences between Cumulenes and Poly-ynes; Proton Affinities, Bond Length Alternation, and Torsional Potentials of Conjugated Polyenes; and Proton Affinities of Conjugated Shiff Bases Zhao, Yan; Truhlar, Donald G. The Journal of Physical Chemistry A, Vol. 110, Issue 35 https://doi.org/10.1021/jp0630626	journal	September 2006
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes Staroverov, Viktor N.; Scuseria, Gustavo E.; Tao, Jianmin The Journal of Chemical Physics, Vol. 119, Issue 23 https://doi.org/10.1063/1.1626543	journal	December 2003
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/physrevlett.77.3865	journal	October 1996
Density Functional Calculations of Molecular Bond Energies Becke, A. D. Density Matrices and Density Functionals https://doi.org/10.1007/978-94-009-3855-7_22	book	January 1987
Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods Řezáč, Jan; Hobza, Pavel Journal of Chemical Theory and Computation, Vol. 8, Issue 1 https://doi.org/10.1021/ct200751e	journal	December 2011
Development of density functionals for thermochemical kinetics Boese, A. Daniel; Martin, Jan M. L. The Journal of Chemical Physics, Vol. 121, Issue 8 https://doi.org/10.1063/1.1774975	journal	August 2004
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions Zhao, Yan; Truhlar, Donald G. Journal of Chemical Theory and Computation, Vol. 4, Issue 11 https://doi.org/10.1021/ct800246v	journal	October 2008
Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation Perdew, John P.; Kurth, Stefan; Zupan, Aleš Physical Review Letters, Vol. 82, Issue 12 https://doi.org/10.1103/physrevlett.82.2544	journal	March 1999
High-level ab initio calculations for the four low-lying families of minima of (H[sub 2]O)[sub 20]. I. Estimates of MP2/CBS binding energies and comparison with empirical potentials Fanourgakis, George S.; Aprà, Edoardo; Xantheas, Sotiris S. The Journal of Chemical Physics, Vol. 121, Issue 6 https://doi.org/10.1063/1.1767519	journal	January 2004
Local exchange-correlation approximations and first-row molecular dissociation energies Becke, A. D. International Journal of Quantum Chemistry, Vol. 27, Issue 5 https://doi.org/10.1002/qua.560270507	journal	May 1985
A new meta-GGA exchange functional based on an improved constraint-based GGA M. del Campo, Jorge; Gázquez, José L.; Trickey, S. B. Chemical Physics Letters, Vol. 543 https://doi.org/10.1016/j.cplett.2012.06.025	journal	August 2012
Efficient Implementation of the Pair Atomic Resolution of the Identity Approximation for Exact Exchange for Hybrid and Range-Separated Density Functionals Manzer, Samuel F.; Epifanovsky, Evgeny; Head-Gordon, Martin Journal of Chemical Theory and Computation, Vol. 11, Issue 2 https://doi.org/10.1021/ct5008586	journal	January 2015
Correlation energies in the spin-density functional formalism: II. Applications and empirical corrections Stoll, Hermann; Golka, Elisabeth; Preu�, Heinzwerner Theoretica Chimica Acta, Vol. 55, Issue 1 https://doi.org/10.1007/bf00551408	journal	January 1980
Can (semi)local density functional theory account for the London dispersion forces? Kristyán, Sándor; Pulay, Péter Chemical Physics Letters, Vol. 229, Issue 3 https://doi.org/10.1016/0009-2614(94)01027-7	journal	October 1994
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Hammer, B.; Hansen, L. B.; Nørskov, J. K. Physical Review B, Vol. 59, Issue 11 https://doi.org/10.1103/physrevb.59.7413	journal	March 1999
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 Zhao, Yan; Truhlar, Donald G. The Journal of Physical Chemistry A, Vol. 110, Issue 49 https://doi.org/10.1021/jp066479k	journal	December 2006
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy Mardirossian, Narbe; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 16, Issue 21 https://doi.org/10.1039/c3cp54374a	journal	January 2014
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation Wellendorff, Jess; Lundgaard, Keld T.; Møgelhøj, Andreas Physical Review B, Vol. 85, Issue 23 https://doi.org/10.1103/physrevb.85.235149	journal	June 2012
Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set Vydrov, Oleg A.; Wu, Qin; Van Voorhis, Troy The Journal of Chemical Physics, Vol. 129, Issue 1 https://doi.org/10.1063/1.2948400	journal	July 2008
Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections Temelso, Berhane; Archer, Kaye A.; Shields, George C. The Journal of Physical Chemistry A, Vol. 115, Issue 43 https://doi.org/10.1021/jp2069489	journal	November 2011
Benchmark Thermochemistry of the C _n H _{2 n +2} Alkane Isomers ( n = 2−8) and Performance of DFT and Composite Ab Initio Methods for Dispersion-Driven Isomeric Equilibria Karton, Amir; Gruzman, David; Martin, Jan M. L. The Journal of Physical Chemistry A, Vol. 113, Issue 29 https://doi.org/10.1021/jp904369h	journal	July 2009
Property-optimized Gaussian basis sets for molecular response calculations Rappoport, Dmitrij; Furche, Filipp The Journal of Chemical Physics, Vol. 133, Issue 13 https://doi.org/10.1063/1.3484283	journal	October 2010
Density functional theory and molecular clusters Hobza, Pavel; ?poner, Ji?�; Reschel, Tom�? Journal of Computational Chemistry, Vol. 16, Issue 11 https://doi.org/10.1002/jcc.540161102	journal	November 1995
W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data Karton, Amir; Daon, Shauli; Martin, Jan M. L. Chemical Physics Letters, Vol. 510, Issue 4-6 https://doi.org/10.1016/j.cplett.2011.05.007	journal	July 2011
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post- d group 16–18 elements Peterson, Kirk A.; Figgen, Detlev; Goll, Erich The Journal of Chemical Physics, Vol. 119, Issue 21 https://doi.org/10.1063/1.1622924	journal	December 2003
Conformers of Gaseous Cysteine Wilke, Jeremiah J.; Lind, Maria C.; Schaefer, Henry F. Journal of Chemical Theory and Computation, Vol. 5, Issue 6 https://doi.org/10.1021/ct900005c	journal	May 2009
Simulation of delocalized exchange by local density functionals Becke, Axel D. The Journal of Chemical Physics, Vol. 112, Issue 9 https://doi.org/10.1063/1.480951	journal	March 2000
Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing Becke, Axel D. The Journal of Chemical Physics, Vol. 104, Issue 3 https://doi.org/10.1063/1.470829	journal	January 1996
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis Vosko, S. H.; Wilk, L.; Nusair, M. Canadian Journal of Physics, Vol. 58, Issue 8 https://doi.org/10.1139/p80-159	journal	August 1980
A reparametrization of a meta-GGA exchange-correlation functional with improved descriptions of van der Waals interactions Zhang, Yue; Salahub, Dennis R. Chemical Physics Letters, Vol. 436, Issue 4-6 https://doi.org/10.1016/j.cplett.2007.01.074	journal	March 2007
Approximate calculation of the correlation energy for the closed shells Colle, Renato; Salvetti, Oriano Theoretica Chimica Acta, Vol. 37, Issue 4 https://doi.org/10.1007/bf01028401	journal	January 1975
The van der Waals potentials between all the rare gas atoms from He to Rn Tang, K. T.; Toennies, J. P. The Journal of Chemical Physics, Vol. 118, Issue 11 https://doi.org/10.1063/1.1543944	journal	March 2003
Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit? Řezáč, Jan; Hobza, Pavel Journal of Chemical Theory and Computation, Vol. 9, Issue 5 https://doi.org/10.1021/ct400057w	journal	April 2013
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method Lao, Ka Un; Herbert, John M. The Journal of Chemical Physics, Vol. 139, Issue 3 https://doi.org/10.1063/1.4813523	journal	July 2013
A Systematic CCSD(T) Study of Long-Range and Noncovalent Interactions between Benzene and a Series of First- and Second-Row Hydrides and Rare Gas Atoms Crittenden, Deborah L. The Journal of Physical Chemistry A, Vol. 113, Issue 8 https://doi.org/10.1021/jp809106b	journal	February 2009
A meta-GGA Made Free of the Order of Limits Anomaly Ruzsinszky, Adrienn; Sun, Jianwei; Xiao, Bing Journal of Chemical Theory and Computation, Vol. 8, Issue 6 https://doi.org/10.1021/ct300269u	journal	May 2012
Dispersion interactions from a local polarizability model Vydrov, Oleg A.; Van Voorhis, Troy Physical Review A, Vol. 81, Issue 6 https://doi.org/10.1103/physreva.81.062708	journal	June 2010
Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation Sun, Jianwei; Xiao, Bing; Ruzsinszky, Adrienn The Journal of Chemical Physics, Vol. 137, Issue 5 https://doi.org/10.1063/1.4742312	journal	August 2012
Higher-accuracy van der Waals density functional Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu Physical Review B, Vol. 82, Issue 8 https://doi.org/10.1103/physrevb.82.081101	journal	August 2010
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids Tao, Jianmin; Perdew, John P.; Staroverov, Viktor N. Physical Review Letters, Vol. 91, Issue 14 https://doi.org/10.1103/physrevlett.91.146401	journal	September 2003
New accurate benchmark energies for large water clusters: DFT is better than expected Anacker, Tony; Friedrich, Joachim Journal of Computational Chemistry, Vol. 35, Issue 8 https://doi.org/10.1002/jcc.23539	journal	January 2014
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions Goerigk, Lars; Grimme, Stefan Journal of Chemical Theory and Computation, Vol. 7, Issue 2 https://doi.org/10.1021/ct100466k	journal	December 2010
Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries Řezáč, Jan; Riley, Kevin E.; Hobza, Pavel Journal of Chemical Theory and Computation, Vol. 7, Issue 11 https://doi.org/10.1021/ct200523a	journal	October 2011
Meta-GGA exchange-correlation functional with a balanced treatment of nonlocality Constantin, L. A.; Fabiano, E.; Della Sala, F. arXiv https://doi.org/10.48550/arxiv.1305.3719	text	January 2013
Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics Zheng, Jingjing; Zhao, Yan; Truhlar, Donald G. Journal of Chemical Theory and Computation, Vol. 3, Issue 2 https://doi.org/10.1021/ct600281g	journal	December 2006
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/physrevlett.100.136406	journal	April 2008
Van der Waals Density Functional for General Geometries Dion, M.; Rydberg, H.; Schröder, E. Physical Review Letters, Vol. 92, Issue 24 https://doi.org/10.1103/physrevlett.92.246401	journal	June 2004
mBEEF: An accurate semi-local Bayesian error estimation density functional Wellendorff, Jess; Lundgaard, Keld T.; Jacobsen, Karsten W. The Journal of Chemical Physics, Vol. 140, Issue 14 https://doi.org/10.1063/1.4870397	journal	April 2014
A new inhomogeneity parameter in density-functional theory Becke, Axel D. The Journal of Chemical Physics, Vol. 109, Issue 6 https://doi.org/10.1063/1.476722	journal	August 1998
Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set Gráfová, Lucie; Pitoňák, Michal; Řezáč, Jan Journal of Chemical Theory and Computation, Vol. 6, Issue 8 https://doi.org/10.1021/ct1002253	journal	July 2010
Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities Parthiban, Srinivasan; Martin, Jan M. L. The Journal of Chemical Physics, Vol. 114, Issue 14 https://doi.org/10.1063/1.1356014	journal	April 2001
Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals Becke, Axel D. The Journal of Chemical Physics, Vol. 107, Issue 20 https://doi.org/10.1063/1.475007	journal	November 1997
Exploring the limits of gradient corrections in density functional theory Becke, Axel D. Journal of Computational Chemistry, Vol. 20, Issue 1 https://doi.org/10.1002/(sici)1096-987x(19990115)20:1%3c63::aid-jcc8%3e3.0.co;2-a	journal	January 1999
The Performance of Density Functionals for Sulfate–Water Clusters Mardirossian, Narbe; Lambrecht, Daniel S.; McCaslin, Laura Journal of Chemical Theory and Computation, Vol. 9, Issue 3 https://doi.org/10.1021/ct4000235	journal	February 2013
Benchmark Interaction Energies for Biologically Relevant Noncovalent Complexes Containing Divalent Sulfur Mintz, Benjamin J.; Parks, Jerry M. The Journal of Physical Chemistry A, Vol. 116, Issue 3 https://doi.org/10.1021/jp209536e	journal	January 2012
Correlation energy of an inhomogeneous electron gas: A coordinate‐space model Becke, A. D. The Journal of Chemical Physics, Vol. 88, Issue 2 https://doi.org/10.1063/1.454274	journal	January 1988
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/physrevb.37.785	journal	January 1988
Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases Marshall, Michael S.; Burns, Lori A.; Sherrill, C. David The Journal of Chemical Physics, Vol. 135, Issue 19 https://doi.org/10.1063/1.3659142	journal	November 2011
Uniform electron gases Gill, Peter M. W.; Loos, Pierre-François Theoretical Chemistry Accounts, Vol. 131, Issue 1 https://doi.org/10.1007/s00214-011-1069-7	journal	December 2011
Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals Burns, Lori A.; Mayagoitia, Álvaro Vázquez-; Sumpter, Bobby G. The Journal of Chemical Physics, Vol. 134, Issue 8 https://doi.org/10.1063/1.3545971	journal	February 2011
Uniform electron gases Gill, Peter M. W.; Loos, Pierre-François arXiv https://doi.org/10.48550/arxiv.1202.1092	text	January 2012
The accurate determination of molecular equilibrium structures Bak, Keld L.; Gauss, Jürgen; Jørgensen, Poul The Journal of Chemical Physics, Vol. 114, Issue 15 https://doi.org/10.1063/1.1357225	journal	April 2001
Semilocal dynamical correlation with increased localization Constantin, Lucian A.; Fabiano, Eduardo; Sala, Fabio Della Physical Review B, Vol. 86, Issue 3 https://doi.org/10.1103/physrevb.86.035130	journal	July 2012
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics Zhao, Yan; Lynch, Benjamin J.; Truhlar, Donald G. Physical Chemistry Chemical Physics, Vol. 7, Issue 1 https://doi.org/10.1039/b416937a	journal	January 2005
Implementation and assessment of a simple nonlocal van der Waals density functional Vydrov, Oleg A.; Van Voorhis, Troy The Journal of Chemical Physics, Vol. 132, Issue 16 https://doi.org/10.1063/1.3398840	journal	April 2010
Accurate and simple analytic representation of the electron-gas correlation energy Perdew, John P.; Wang, Yue Physical Review B, Vol. 45, Issue 23, p. 13244-13249 https://doi.org/10.1103/physrevb.45.13244	journal	June 1992
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits Perdew, John P.; Ruzsinszky, Adrienn; Tao, Jianmin The Journal of Chemical Physics, Vol. 123, Issue 6 https://doi.org/10.1063/1.1904565	journal	August 2005
A novel form for the exchange-correlation energy functional Van Voorhis, Troy; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 109, Issue 2 https://doi.org/10.1063/1.476577	journal	July 1998
Semilocal and Hybrid Meta-Generalized Gradient Approximations Based on the Understanding of the Kinetic-Energy-Density Dependence Sun, Jianwei; Haunschild, Robin; Xiao, Bing arXiv https://doi.org/10.48550/arxiv.1301.2239	text	January 2013
Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections Mardirossian, Narbe; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 140, Issue 18 https://doi.org/10.1063/1.4868117	journal	May 2014
New exchange-correlation density functionals: The role of the kinetic-energy density Boese, A. Daniel; Handy, Nicholas C. The Journal of Chemical Physics, Vol. 116, Issue 22 https://doi.org/10.1063/1.1476309	journal	June 2002
High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H ₂ O) ₁₆ and (H ₂ O) ₁₇ : A New Global Minimum for (H ₂ O) ₁₆ Yoo, Soohaeng; Aprà, Edoardo; Zeng, Xiao Cheng The Journal of Physical Chemistry Letters, Vol. 1, Issue 20 https://doi.org/10.1021/jz101245s	journal	October 2010
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 ^† Karton, Amir; Tarnopolsky, Alex; Lamère, Jean-François The Journal of Physical Chemistry A, Vol. 112, Issue 50 https://doi.org/10.1021/jp801805p	journal	December 2008
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon Woon, David E.; Dunning, Thom H. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464303	journal	January 1993
Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies Smith, Daniel G. A.; Jankowski, Piotr; Slawik, Michał Journal of Chemical Theory and Computation, Vol. 10, Issue 8 https://doi.org/10.1021/ct500347q	journal	June 2014
Density Functional Theory of Electronic Structure Kohn, W.; Becke, A. D.; Parr, R. G. The Journal of Physical Chemistry, Vol. 100, Issue 31 https://doi.org/10.1021/jp960669l	journal	January 1996
Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein−Ligand Complexes Faver, John C.; Benson, Mark L.; He, Xiao Journal of Chemical Theory and Computation, Vol. 7, Issue 3 https://doi.org/10.1021/ct100563b	journal	February 2011
Accurate description of van der Waals complexes by density functional theory including empirical corrections Grimme, Stefan Journal of Computational Chemistry, Vol. 25, Issue 12 https://doi.org/10.1002/jcc.20078	journal	January 2004
Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions Thanthiriwatte, Kanchana S.; Hohenstein, Edward G.; Burns, Lori A. Journal of Chemical Theory and Computation, Vol. 7, Issue 1 https://doi.org/10.1021/ct100469b	journal	December 2010
Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory Lynch, Benjamin J.; Zhao, Yan; Truhlar, Donald G. The Journal of Physical Chemistry A, Vol. 107, Issue 9 https://doi.org/10.1021/jp021590l	journal	March 2003
Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods Zhao, Yan; González-García, Núria; Truhlar, Donald G. The Journal of Physical Chemistry A, Vol. 109, Issue 9 https://doi.org/10.1021/jp045141s	journal	March 2005
Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions Hao, Pan; Sun, Jianwei; Xiao, Bing Journal of Chemical Theory and Computation, Vol. 9, Issue 1 https://doi.org/10.1021/ct300868x	journal	November 2012
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny Molecular Physics, Vol. 113, Issue 2 https://doi.org/10.1080/00268976.2014.952696	journal	September 2014
Accurate correlated calculation of the intermolecular potential surface in the coronene dimer Janowski, Tomasz; Ford, Alan R.; Pulay, Peter Molecular Physics, Vol. 108, Issue 3-4 https://doi.org/10.1080/00268970903397249	journal	February 2010
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized ( meta -)GGA Density Functionals Goerigk, Lars; Grimme, Stefan Journal of Chemical Theory and Computation, Vol. 6, Issue 1 https://doi.org/10.1021/ct900489g	journal	November 2009
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/physrev.140.a1133	journal	November 1965
The use of density matrix expansions for calculating molecular exchange energies Koehl, Richard M.; Odom, Gregory K.; Scuseria, Gustavo E. Molecular Physics, Vol. 87, Issue 4 https://doi.org/10.1080/00268979600100561	journal	March 1996
A Benchmark Comparison of σ/σ and π/π Dispersion: the Dimers of Naphthalene and Decalin, and Coronene and Perhydrocoronene Janowski, Tomasz; Pulay, Peter Journal of the American Chemical Society, Vol. 134, Issue 42 https://doi.org/10.1021/ja303676q	journal	October 2012
The role of exchange in systematic DFT errors for some organic reactions Brittain, David R. B.; Lin, Ching Yeh; Gilbert, Andrew T. B. Physical Chemistry Chemical Physics, Vol. 11, Issue 8 https://doi.org/10.1039/b818412g	journal	January 2009
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions Zhao, Yan; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 125, Issue 19, Article No. 194101 https://doi.org/10.1063/1.2370993	journal	November 2006
Nonlocal correlation functional involving the Laplacian of the density Proynov, E. I.; Vela, A.; Salahub, D. R. Chemical Physics Letters, Vol. 230, Issue 4-5 https://doi.org/10.1016/0009-2614(94)01189-3	journal	December 1994
Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies Mardirossian, Narbe; Head-Gordon, Martin Journal of Chemical Theory and Computation, Vol. 9, Issue 10 https://doi.org/10.1021/ct400660j	journal	September 2013
Effects of Heteroatoms on Aromatic π−π Interactions: Benzene−Pyridine and Pyridine Dimer Hohenstein, Edward G.; Sherrill, C. David The Journal of Physical Chemistry A, Vol. 113, Issue 5 https://doi.org/10.1021/jp809062x	journal	February 2009
Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections Lin, You-Sheng; Tsai, Chen-Wei; Li, Guan-De The Journal of Chemical Physics, Vol. 136, Issue 15 https://doi.org/10.1063/1.4704370	journal	April 2012
Is combining meta-GGA correlation functionals with the OPTX exchange functional useful? Proynov, Emil I.; Thakkar, Ajit J. International Journal of Quantum Chemistry, Vol. 106, Issue 2 https://doi.org/10.1002/qua.20758	journal	January 2005
Ground-state correlation energies for atomic ions with 3 to 18 electrons Chakravorty, Subhas J.; Gwaltney, Steven R.; Davidson, Ernest R. Physical Review A, Vol. 47, Issue 5 https://doi.org/10.1103/physreva.47.3649	journal	May 1993
Exchange energy density of an atom as a functional of the electron density Tao, Jianmin The Journal of Chemical Physics, Vol. 115, Issue 8 https://doi.org/10.1063/1.1388047	journal	August 2001
Validation and assessment of an accurate approach to the correlation problem in density functional theory: The Kriger–Chen–Iafrate–Savin model Toulouse, Julien; Savin, Andreas; Adamo, Carlo The Journal of Chemical Physics, Vol. 117, Issue 23 https://doi.org/10.1063/1.1521432	journal	December 2002
Uniform electron gases Gill, Peter M. W.; Loos, Pierre-François Perspectives on Theoretical Chemistry https://doi.org/10.1007/978-3-642-28445-8_13	book	December 2011
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory Klimeš, Jiří; Michaelides, Angelos The Journal of Chemical Physics, Vol. 137, Issue 12 https://doi.org/10.1063/1.4754130	journal	September 2012
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures Řezáč, Jan; Riley, Kevin E.; Hobza, Pavel Journal of Chemical Theory and Computation, Vol. 7, Issue 8 https://doi.org/10.1021/ct2002946	journal	July 2011
Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds Curtiss, Larry A.; Raghavachari, Krishnan; Trucks, Gary W. The Journal of Chemical Physics, Vol. 94, Issue 11 https://doi.org/10.1063/1.460205	journal	June 1991
Left-right correlation energy Handy, Nicholas C.; Cohen, Aron J. Molecular Physics, Vol. 99, Issue 5 https://doi.org/10.1080/00268970010018431	journal	March 2001
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules Murray, Éamonn D.; Lee, Kyuho; Langreth, David C. Journal of Chemical Theory and Computation, Vol. 5, Issue 10 https://doi.org/10.1021/ct900365q	journal	August 2009
Geometries and Vibrational Frequencies of Small Radicals: Performance of Coupled Cluster and More Approximate Methods Tentscher, Peter R.; Arey, J. Samuel Journal of Chemical Theory and Computation, Vol. 8, Issue 6 https://doi.org/10.1021/ct300194x	journal	May 2012
Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules Řezáč, Jan; Riley, Kevin E.; Hobza, Pavel Journal of Chemical Theory and Computation, Vol. 8, Issue 11 https://doi.org/10.1021/ct300647k	journal	September 2012
Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and its Use to Test Theoretical Methods Zhao, Yan; González-García, Núria; Truhlar, Donald G. The Journal of Physical Chemistry A, Vol. 110, Issue 14 https://doi.org/10.1021/jp061040d	journal	April 2006
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation Peverati, Roberto; Truhlar, Donald G. The Journal of Physical Chemistry Letters, Vol. 2, Issue 21 https://doi.org/10.1021/jz201170d	journal	October 2011
A new mixing of Hartree–Fock and local density‐functional theories Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464304	journal	January 1993
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Robert, Parr,; Chengteh, Lee,; Weitao, Yang, The University of North Carolina at Chapel Hill University Libraries https://doi.org/10.17615/zrp0-ry04	text	January 1988
Generalized gradient approximation model exchange holes for range-separated hybrids Henderson, Thomas M.; Janesko, Benjamin G.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 128, Issue 19 https://doi.org/10.1063/1.2921797	journal	May 2008
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 Zhao, Yan; Truhlar, Donald G. Theoretical Chemistry Accounts, Vol. 120, Issue 1-3 https://doi.org/10.1007/s00214-007-0310-x	journal	July 2007
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Perdew, John P.; Chevary, J. A.; Vosko, S. H. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/physrevb.46.6671	journal	September 1992
Density Functionals that Recognize Covalent, Metallic, and Weak Bonds Sun, Jianwei; Xiao, Bing; Fang, Yuan Physical Review Letters, Vol. 111, Issue 10 https://doi.org/10.1103/physrevlett.111.106401	journal	September 2013
Nonlocal van der Waals density functional: The simpler the better Vydrov, Oleg A.; Van Voorhis, Troy arXiv https://doi.org/10.48550/arxiv.1009.1421	text	January 2010
A solution for the best rotation to relate two sets of vectors Kabsch, W. Acta Crystallographica Section A, Vol. 32, Issue 5 https://doi.org/10.1107/s0567739476001873	journal	September 1976
Density functionals from the extended G2 test set: Second-order gradient corrections Schmider, Hartmut L.; Becke, Axel D. The Journal of Chemical Physics, Vol. 109, Issue 19 https://doi.org/10.1063/1.477481	journal	November 1998
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics Peverati, Roberto; Truhlar, Donald G. Physical Chemistry Chemical Physics, Vol. 14, Issue 47 https://doi.org/10.1039/c2cp42576a	journal	January 2012
Extension of the LAP functional to include parallel spin correlation Proynov, E. I.; Sirois, S.; Salahub, D. R. International Journal of Quantum Chemistry, Vol. 64, Issue 4 https://doi.org/10.1002/(sici)1097-461x(1997)64:4%3c427::aid-qua5%3e3.0.co;2-y	journal	January 1997
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections Chai, Jeng-Da; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 10, Issue 44 https://doi.org/10.1039/b810189b	journal	January 2008
Semilocal density functional obeying a strongly tightened bound for exchange Sun, Jianwei; Perdew, John P.; Ruzsinszky, Adrienn Proceedings of the National Academy of Sciences, Vol. 112, Issue 3 https://doi.org/10.1073/pnas.1423145112	journal	January 2015
Density-Matrix Expansion for an Effective Nuclear Hamiltonian Negele, J. W.; Vautherin, D. Physical Review C, Vol. 5, Issue 5 https://doi.org/10.1103/physrevc.5.1472	journal	May 1972
One-parameter optimization of a nonempirical meta-generalized-gradient-approximation for the exchange-correlation energy Perdew, John P.; Ruzsinszky, Adrienn; Tao, Jianmin Physical Review A, Vol. 76, Issue 4 https://doi.org/10.1103/physreva.76.042506	journal	October 2007
Nonlocal van der Waals Density Functional Made Simple Vydrov, Oleg A.; Van Voorhis, Troy Physical Review Letters, Vol. 103, Issue 6 https://doi.org/10.1103/physrevlett.103.063004	journal	August 2009
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions Zhao, Yan; Schultz, Nathan E.; Truhlar, Donald G. Journal of Chemical Theory and Computation, Vol. 2, Issue 2 https://doi.org/10.1021/ct0502763	journal	January 2006
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs Kurth, Stefan; Perdew, John P.; Blaha, Peter International Journal of Quantum Chemistry, Vol. 75, Issue 4-5 https://doi.org/10.1002/(sici)1097-461x(1999)75:4/5%3c889::aid-qua54%3e3.0.co;2-8	journal	January 1999
M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics Peverati, Roberto; Truhlar, Donald G. The Journal of Physical Chemistry Letters, Vol. 3, Issue 1 https://doi.org/10.1021/jz201525m	journal	December 2011
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/physrevlett.45.566	journal	August 1980
Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes Sedlak, Robert; Janowski, Tomasz; Pitoňák, Michal Journal of Chemical Theory and Computation, Vol. 9, Issue 8 https://doi.org/10.1021/ct400036b	journal	July 2013
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions Zhao, Yan; Schultz, Nathan E.; Truhlar, D. G. The Journal of Chemical Physics, Vol. 123, Issue 16 https://doi.org/10.1063/1.2126975	journal	October 2005
Benchmark Theoretical Study of the π–π Binding Energy in the Benzene Dimer Miliordos, Evangelos; Aprà, Edoardo; Xantheas, Sotiris S. The Journal of Physical Chemistry A, Vol. 118, Issue 35 https://doi.org/10.1021/jp5024235	journal	May 2014
Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods Lao, Ka Un; Herbert, John M. The Journal of Physical Chemistry A, Vol. 119, Issue 2 https://doi.org/10.1021/jp5098603	journal	December 2014
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs Jurečka, Petr; Šponer, Jiří; Černý, Jiří Physical Chemistry Chemical Physics, Vol. 8, Issue 17, p. 1985-1993 https://doi.org/10.1039/b600027d	journal	January 2006
Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism Vydrov, Oleg A.; Van Voorhis, Troy The Journal of Chemical Physics, Vol. 130, Issue 10 https://doi.org/10.1063/1.3079684	journal	March 2009

Cited By (39)

How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry Hait, Diptarka; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 20, Issue 30 https://doi.org/10.1039/c8cp03569e	journal	January 2018
ACCDB: A collection of chemistry databases for broad computational purposes: ACCDB: A Collection of Chemistry DataBases for Broad Computational Purposes Morgante, Pierpaolo; Peverati, Roberto Journal of Computational Chemistry, Vol. 40, Issue 6 https://doi.org/10.1002/jcc.25761	journal	December 2018
Exploring density functional subspaces with genetic algorithms Gastegger, Michael; González, Leticia; Marquetand, Philipp Monatshefte für Chemie - Chemical Monthly, Vol. 150, Issue 2 https://doi.org/10.1007/s00706-018-2335-3	journal	December 2018
Assessing the performance of the recent meta-GGA density functionals for describing the lattice constants, bulk moduli, and cohesive energies of alkali, alkaline-earth, and transition metals Jana, Subrata; Sharma, Kedar; Samal, Prasanjit The Journal of Chemical Physics, Vol. 149, Issue 16 https://doi.org/10.1063/1.5047863	journal	October 2018
Cryogenic ion vibrational predissociation (CIVP) spectroscopy of a gas-phase molecular torsion balance to probe London dispersion forces in large molecules Tsybizova, Alexandra; Fritsche, Lukas; Gorbachev, Vladimir ETH Zurich https://doi.org/10.3929/ethz-b-000387380	text	January 2019
Efficient first-principles prediction of solid stability: Towards chemical accuracy Zhang, Yubo; Kitchaev, Daniil A.; Yang, Julia npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-018-0065-z	journal	March 2018
Perspective: Kohn-Sham density functional theory descending a staircase Yu, Haoyu S.; Li, Shaohong L.; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 145, Issue 13 https://doi.org/10.1063/1.4963168	journal	October 2016
ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation Mardirossian, Narbe; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 144, Issue 21 https://doi.org/10.1063/1.4952647	journal	June 2016
Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation Peng, Haowei; Yang, Zeng-Hui; Perdew, John P. Physical Review X, Vol. 6, Issue 4 https://doi.org/10.1103/physrevx.6.041005	journal	October 2016
Chemoselective oxidative addition of vinyl sulfones mediated by palladium complexes bearing picolyl-N-heterocyclic carbene ligands. Scattolin, Thomas; Santo, Claudio; Demitri, Nicola Dalton Transactions, Vol. 49, Issue 17 https://doi.org/10.1039/d0dt01144d	journal	January 2020
Chemical accuracy in modeling halide ion hydration from many-body representations Paesani, Francesco; Bajaj, Pushp; Riera, Marc Advances in Physics: X, Vol. 4, Issue 1 https://doi.org/10.1080/23746149.2019.1631212	journal	January 2019
Push it to the limit: comparing periodic and local approaches to density functional theory for intermolecular interactions Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin Molecular Physics, Vol. 117, Issue 9-12 https://doi.org/10.1080/00268976.2018.1542164	journal	June 2018
Enhancing the efficiency of density functionals with a novel iso-orbital indicator Furness, James W.; Sun, Jianwei arXiv https://doi.org/10.48550/arxiv.1805.11707	text	January 2018
Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces Riera, Marc; Mardirossian, Narbe; Bajaj, Pushp The Journal of Chemical Physics, Vol. 147, Issue 16 https://doi.org/10.1063/1.4993213	journal	October 2017
Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 144, Issue 19 https://doi.org/10.1063/1.4949536	journal	May 2016
Strongly Constrained and Appropriately Normed Semilocal Density Functional Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P. Physical Review Letters, Vol. 115, Issue 3 https://doi.org/10.1103/physrevlett.115.036402	journal	July 2015
Statistically representative databases for density functional theory via data science Morgante, Pierpaolo; Peverati, Roberto Physical Chemistry Chemical Physics, Vol. 21, Issue 35 https://doi.org/10.1039/c9cp03211h	journal	January 2019
Advanced models for water simulations Demerdash, Omar; Wang, Lee‐Ping; Head‐Gordon, Teresa WIREs Computational Molecular Science, Vol. 8, Issue 1 https://doi.org/10.1002/wcms.1355	journal	September 2017
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals Mardirossian, Narbe; Head-Gordon, Martin Molecular Physics, Vol. 115, Issue 19 https://doi.org/10.1080/00268976.2017.1333644	journal	April 2017
Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H ₂ Hait, Diptarka; Rettig, Adam; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 150, Issue 9 https://doi.org/10.1063/1.5080122	journal	March 2019
Semi-empirical or non-empirical double-hybrid density functionals: which are more robust? Mehta, Nisha; Casanova-Páez, Marcos; Goerigk, Lars Physical Chemistry Chemical Physics, Vol. 20, Issue 36 https://doi.org/10.1039/c8cp03852j	journal	January 2018
Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids Tran, Fabien; Stelzl, Julia; Blaha, Peter The Journal of Chemical Physics, Vol. 144, Issue 20 https://doi.org/10.1063/1.4948636	journal	May 2016
Towards Density Functional Approximations from Coupled Cluster Correlation Energy Densities Margraf, Johannes T.; Kunkel, Christian; Reuter, Karsten ChemRxiv https://doi.org/10.26434/chemrxiv.7806089.v1	posted_content	March 2019
An Overview of Self-Consistent Field Calculations Within Finite Basis Sets Lehtola, Susi; Blockhuys, Frank; Van Alsenoy, Christian Molecules, Vol. 25, Issue 5 https://doi.org/10.3390/molecules25051218	journal	March 2020
Simplified DFT methods for consistent structures and energies of large systems Caldeweyher, Eike; Brandenburg, Jan Gerit Journal of Physics: Condensed Matter, Vol. 30, Issue 21 https://doi.org/10.1088/1361-648x/aabcfb	journal	May 2018
B97-3c: A revised low-cost variant of the B97-D density functional method Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas The Journal of Chemical Physics, Vol. 148, Issue 6 https://doi.org/10.1063/1.5012601	journal	February 2018
Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals Horn, Paul R.; Mao, Yuezhi; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 18, Issue 33 https://doi.org/10.1039/c6cp03784d	journal	January 2016
Towards Density Functional Approximations from Coupled Cluster Correlation Energy Densities Margraf, Johannes T.; Kunkel, Christian; Reuter, Karsten ChemRxiv https://doi.org/10.26434/chemrxiv.7806089	posted_content	April 2019
The Good, the Bad, and the Ugly: “HiPen”, a New Dataset for Validating (S)QM/MM Free Energy Simulations Kearns, Fiona; Warrensford, Luke; Boresch, Stefan Molecules, Vol. 24, Issue 4 https://doi.org/10.3390/molecules24040681	journal	February 2019
Enhancing the efficiency of density functionals with an improved iso-orbital indicator Furness, James W.; Sun, Jianwei Physical Review B, Vol. 99, Issue 4 https://doi.org/10.1103/physrevb.99.041119	journal	January 2019
Computational optimization of electric fields for better catalysis design Welborn, Valerie Vaissier; Ruiz Pestana, Luis; Head-Gordon, Teresa Nature Catalysis, Vol. 1, Issue 9 https://doi.org/10.1038/s41929-018-0109-2	journal	September 2018
Theory and practice of modeling van der Waals interactions in electronic-structure calculations Stöhr, Martin; Van Voorhis, Troy; Tkatchenko, Alexandre Chemical Society Reviews, Vol. 48, Issue 15 https://doi.org/10.1039/c9cs00060g	journal	January 2019
Cryogenic ion vibrational predissociation (CIVP) spectroscopy of a gas-phase molecular torsion balance to probe London dispersion forces in large molecules Tsybizova, Alexandra; Fritsche, Lukas; Gorbachev, Vladimir The Journal of Chemical Physics, Vol. 151, Issue 23 https://doi.org/10.1063/1.5124227	journal	December 2019
Dual‐hybrid direct random phase approximation and second‐order screened exchange with nonlocal van der Waals correlations for noncovalent interactions Yu, Feng; Wang, Yaoting Journal of Computational Chemistry, Vol. 41, Issue 10 https://doi.org/10.1002/jcc.26149	journal	January 2020
Strongly Constrained and Appropriately Normed Semilocal Density Functional Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P. arXiv https://doi.org/10.48550/arxiv.1504.03028	preprint	January 2015
On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions Lao, Ka Un; Jia, Junteng; Maitra, Rahul The Journal of Chemical Physics, Vol. 149, Issue 20 https://doi.org/10.1063/1.5051458	journal	November 2018
Screened hybrid meta-GGA exchange–correlation functionals for extended systems Jana, Subrata; Samal, Prasanjit Physical Chemistry Chemical Physics, Vol. 21, Issue 6 https://doi.org/10.1039/c8cp06715e	journal	January 2019
Two single-reference approaches to singlet biradicaloid problems: Complex, restricted orbitals and approximate spin-projection combined with regularized orbital-optimized Møller-Plesset perturbation theory Lee, Joonho; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 150, Issue 24 https://doi.org/10.1063/1.5097613	journal	June 2019
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions Goerigk, Lars; Hansen, Andreas; Bauer, Christoph Physical Chemistry Chemical Physics, Vol. 19, Issue 48 https://doi.org/10.1039/c7cp04913g	journal	January 2017

Similar Records

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

Journal Article · Thu Feb 19 19:00:00 EST 2015 · Journal of Chemical Physics · OSTI ID:1407328

Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals [On the Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals]

Journal Article · Mon Dec 05 19:00:00 EST 2016 · Journal of Physical Chemistry Letters · OSTI ID:1379673

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

Journal Article · Tue Dec 17 19:00:00 EST 2013 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1407238

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ACCURACY
APPROXIMATIONS
ATOMIZATION
COMPARATIVE EVALUATIONS
CORRELATIONS
DENSITY FUNCTIONAL METHOD
DIFFUSION BARRIERS
DIMERS
LIMITING VALUES
MAPPING
SPIN
THERMOCHEMICAL PROCESSES
WATER

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

Citation Formats

References (151)

Cited By (39)

Similar Records

Related Subjects