Uniting Nonempirical and Empirical Density Functional Approximation Strategies Using Constraint-Based Regularization

Sparrow, Zachary M.; Ernst, Brian G.; Quady, Trine K.; DiStasio, Robert A.

doi:10.1021/acs.jpclett.2c00643

Uniting Nonempirical and Empirical Density Functional Approximation Strategies Using Constraint-Based Regularization

Journal Article · 21 July 2022 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.2c00643· OSTI ID:1981933

^[1]; ^[1]; ^[1]; ^[1]

Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States

Not provided.

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 1981933

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 30 Vol. 13; ISSN 1948-7185

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (95)

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
Flexible smoothing with B -splines and penalties Eilers, Paul H. C.; Marx, Brian D. Statistical Science, Vol. 11, Issue 2 https://doi.org/10.1214/ss/1038425655	journal	May 1996
Basis Set Exchange: A Community Database for Computational Sciences Schuchardt, Karen L.; Didier, Brett T.; Elsethagen, Todd Journal of Chemical Information and Modeling, Vol. 47, Issue 3 https://doi.org/10.1021/ci600510j	journal	March 2007
An assessment of theoretical procedures for π -conjugation stabilisation energies in enones Yu, Li-Juan; Sarrami, Farzaneh; Karton, Amir Molecular Physics, Vol. 113, Issue 11 https://doi.org/10.1080/00268976.2014.986238	journal	December 2014
Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry Peverati, Roberto; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 135, Issue 19 https://doi.org/10.1063/1.3663871	journal	November 2011
Efficient molecular numerical integration schemes Treutler, Oliver; Ahlrichs, Reinhart The Journal of Chemical Physics, Vol. 102, Issue 1 https://doi.org/10.1063/1.469408	journal	January 1995
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
Density functional theory is straying from the path toward the exact functional Medvedev, Michael G.; Bushmarinov, Ivan S.; Sun, Jianwei Science, Vol. 355, Issue 6320 https://doi.org/10.1126/science.aah5975	journal	January 2017
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
Gradient-dependent density functionals of the Perdew-Burke-Ernzerhof type for atoms, molecules, and solids Pedroza, Luana S.; da Silva, Antonio J. R.; Capelle, K. Physical Review B, Vol. 79, Issue 20 https://doi.org/10.1103/PhysRevB.79.201106	journal	May 2009
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
Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr Weigend, Florian; Furche, Filipp; Ahlrichs, Reinhart The Journal of Chemical Physics, Vol. 119, Issue 24 https://doi.org/10.1063/1.1627293	journal	December 2003
Construction of New Electronic Density Functionals with Error Estimation Through Fitting Petzold, V.; Bligaard, T.; Jacobsen, K. W. Topics in Catalysis, Vol. 55, Issue 5-6 https://doi.org/10.1007/s11244-012-9801-7	journal	April 2012
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
Density Functional Theory and Hydrogen Bonds: Are We There Yet? Boese, A. Daniel ChemPhysChem, Vol. 16, Issue 5 https://doi.org/10.1002/cphc.201402786	journal	February 2015
Jacob’s ladder of density functional approximations for the exchange-correlation energy Perdew, John P. Density functional theory and its application to materials, AIP Conference Proceedings https://doi.org/10.1063/1.1390175	conference	January 2001
Norm-Conserving Pseudopotentials Hamann, D. R.; Schlüter, M.; Chiang, C. Physical Review Letters, Vol. 43, Issue 20 https://doi.org/10.1103/PhysRevLett.43.1494	journal	November 1979
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
Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals Yu, Haoyu S.; Zhang, Wenjing; Verma, Pragya Physical Chemistry Chemical Physics, Vol. 17, Issue 18 https://doi.org/10.1039/C5CP01425E	journal	January 2015
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. Journal of Physics: Condensed Matter, Vol. 29, Issue 46 https://doi.org/10.1088/1361-648X/aa8f79	journal	October 2017
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
Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules Piccardo, Matteo; Penocchio, Emanuele; Puzzarini, Cristina The Journal of Physical Chemistry A, Vol. 119, Issue 10 https://doi.org/10.1021/jp511432m	journal	February 2015
Asymptotic coordinate scaling bound for exchange-correlation energy in density-functional theory Levy, Mel International Journal of Quantum Chemistry, Vol. 36, Issue S23 https://doi.org/10.1002/qua.560360864	journal	April 1989
Spin-density gradient expansion for the kinetic energy Oliver, G. L.; Perdew, J. P. Physical Review A, Vol. 20, Issue 2 https://doi.org/10.1103/PhysRevA.20.397	journal	August 1979
Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms Levy, Mel; Perdew, John P. Physical Review A, Vol. 32, Issue 4 https://doi.org/10.1103/PhysRevA.32.2010	journal	October 1985
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
Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics Zhao, Yan; Lynch, Benjamin J.; Truhlar, Donald G. The Journal of Physical Chemistry A, Vol. 108, Issue 14 https://doi.org/10.1021/jp049908s	journal	April 2004
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
Evaluation of Density Functionals and Basis Sets for Carbohydrates Csonka, Gábor I.; French, Alfred D.; Johnson, Glenn P. Journal of Chemical Theory and Computation, Vol. 5, Issue 4 https://doi.org/10.1021/ct8004479	journal	March 2009
How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements? Mardirossian, Narbe; Head-Gordon, Martin Journal of Chemical Theory and Computation, Vol. 12, Issue 9 https://doi.org/10.1021/acs.jctc.6b00637	journal	August 2016
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional Ernzerhof, Matthias; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 110, Issue 11 https://doi.org/10.1063/1.478401	journal	March 1999
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
Systematic optimization of long-range corrected hybrid density functionals Chai, Jeng-Da; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 128, Issue 8 https://doi.org/10.1063/1.2834918	journal	February 2008
Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals Wheeler, Steven E.; Houk, K. N. Journal of Chemical Theory and Computation, Vol. 6, Issue 2 https://doi.org/10.1021/ct900639j	journal	January 2010
Simple and multiple P-splines regression with shape constraints Bollaerts, Kaatje; Eilers, Paul H. C.; Mechelen, Iven British Journal of Mathematical and Statistical Psychology, Vol. 59, Issue 2 https://doi.org/10.1348/000711005X84293	journal	November 2006
Optimally smooth norm-conserving pseudopotentials Vanderbilt, David Physical Review B, Vol. 32, Issue 12 https://doi.org/10.1103/PhysRevB.32.8412	journal	December 1985
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
Rank-Deficient and Discrete Ill-Posed Problems Hansen, Per Christian Mathematical Modeling and Computation https://doi.org/10.1137/1.9780898719697	book	January 1998
New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community Pritchard, Benjamin P.; Altarawy, Doaa; Didier, Brett Journal of Chemical Information and Modeling, Vol. 59, Issue 11 https://doi.org/10.1021/acs.jcim.9b00725	journal	October 2019
Assessment of Theoretical Procedures for Calculating Barrier Heights for a Diverse Set of Water-Catalyzed Proton-Transfer Reactions Karton, Amir; O’Reilly, Robert J.; Radom, Leo The Journal of Physical Chemistry A, Vol. 116, Issue 16 https://doi.org/10.1021/jp301499y	journal	April 2012
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
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
Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics Neese, Frank; Schwabe, Tobias; Kossmann, Simone Journal of Chemical Theory and Computation, Vol. 5, Issue 11 https://doi.org/10.1021/ct9003299	journal	October 2009
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
Spin scaling of the electron-gas correlation energy in the high-density limit Wang, Yue; Perdew, John P. Physical Review B, Vol. 43, Issue 11 https://doi.org/10.1103/PhysRevB.43.8911	journal	April 1991
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
Semiexperimental Equilibrium Structures for Building Blocks of Organic and Biological Molecules: The B2PLYP Route Penocchio, Emanuele; Piccardo, Matteo; Barone, Vincenzo Journal of Chemical Theory and Computation, Vol. 11, Issue 10 https://doi.org/10.1021/acs.jctc.5b00622	journal	August 2015
W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods Karton, Amir; Sylvetsky, Nitai; Martin, Jan M. L. Journal of Computational Chemistry, Vol. 38, Issue 24 https://doi.org/10.1002/jcc.24854	journal	July 2017
What Can We Learn about Dispersion from the Conformer Surface of n -Pentane? Martin, Jan M. L. The Journal of Physical Chemistry A, Vol. 117, Issue 14 https://doi.org/10.1021/jp401429u	journal	March 2013
NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts Sparrow, Zachary M.; Ernst, Brian G.; Joo, Paul T. The Journal of Chemical Physics, Vol. 155, Issue 18 https://doi.org/10.1063/5.0068862	journal	November 2021
Improved lower bound on the indirect Coulomb energy Lieb, Elliott H.; Oxford, Stephen International Journal of Quantum Chemistry, Vol. 19, Issue 3 https://doi.org/10.1002/qua.560190306	journal	March 1981
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
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
Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3 Dasgupta, Saswata; Herbert, John M. Journal of Computational Chemistry, Vol. 38, Issue 12 https://doi.org/10.1002/jcc.24761	journal	February 2017
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
Basis set limit coupled-cluster studies of hydrogen-bonded systems Boese, A. Daniel Molecular Physics, Vol. 113, Issue 13-14 https://doi.org/10.1080/00268976.2014.1001806	journal	February 2015
Halogen Bonds: Benchmarks and Theoretical Analysis Kozuch, Sebastian; Martin, Jan M. L. Journal of Chemical Theory and Computation, Vol. 9, Issue 4 https://doi.org/10.1021/ct301064t	journal	March 2013
Performance of Ab Initio and Density Functional Methods for Conformational Equilibria of C _n H _{2 n +2} Alkane Isomers ( n = 4−8) ^† Gruzman, David; Karton, Amir; Martin, Jan M. L. The Journal of Physical Chemistry A, Vol. 113, Issue 43 https://doi.org/10.1021/jp903640h	journal	October 2009
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
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
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<889::AID-QUA54>3.0.CO;2-8	journal	January 1999
Recent developments in libxc — A comprehensive library of functionals for density functional theory Lehtola, Susi; Steigemann, Conrad; Oliveira, Micael J. T. SoftwareX, Vol. 7 https://doi.org/10.1016/j.softx.2017.11.002	journal	January 2018
mBEEF-vdW: Robust fitting of error estimation density functionals Lundgaard, Keld T.; Wellendorff, Jess; Voss, Johannes Physical Review B, Vol. 93, Issue 23 https://doi.org/10.1103/PhysRevB.93.235162	journal	June 2016
The Compressibility of Media under Extreme Pressures Murnaghan, F. D. Proceedings of the National Academy of Sciences, Vol. 30, Issue 9 https://doi.org/10.1073/pnas.30.9.244	journal	September 1944
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
Gedanken densities and exact constraints in density functional theory Perdew, John P.; Ruzsinszky, Adrienn; Sun, Jianwei The Journal of Chemical Physics, Vol. 140, Issue 18 https://doi.org/10.1063/1.4870763	journal	May 2014
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
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
Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods Kesharwani, Manoj K.; Karton, Amir; Martin, Jan M. L. Journal of Chemical Theory and Computation, Vol. 12, Issue 1 https://doi.org/10.1021/acs.jctc.5b01066	journal	December 2015
MCML : Combining physical constraints with experimental data for a multi‐purpose meta‐generalized gradient approximation Brown, Kristopher; Maimaiti, Yasheng; Trepte, Kai Journal of Computational Chemistry, Vol. 42, Issue 28 https://doi.org/10.1002/jcc.26732	journal	August 2021
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
Status and Challenges of Density Functional Theory Verma, Pragya; Truhlar, Donald G. Trends in Chemistry, Vol. 2, Issue 4 https://doi.org/10.1016/j.trechm.2020.02.005	journal	April 2020
How to Compute Isomerization Energies of Organic Molecules with Quantum Chemical Methods Grimme, Stefan; Steinmetz, Marc; Korth, Martin The Journal of Organic Chemistry, Vol. 72, Issue 6 https://doi.org/10.1021/jo062446p	journal	March 2007
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Assessment of Coupled Cluster Theory and more Approximate Methods for Hydrogen Bonded Systems Boese, A. Daniel Journal of Chemical Theory and Computation, Vol. 9, Issue 10 https://doi.org/10.1021/ct400558w	journal	September 2013
Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 and Group-2 Metal Atoms Yu, Haoyu; Truhlar, Donald G. Journal of Chemical Theory and Computation, Vol. 11, Issue 7 https://doi.org/10.1021/acs.jctc.5b00083	journal	June 2015
Exchange and correlation energy of an inhomogeneous electron gas at metallic densities Geldart, D. J. W.; Rasolt, M. Physical Review B, Vol. 13, Issue 4 https://doi.org/10.1103/PhysRevB.13.1477	journal	February 1976
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
Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works Langreth, David C.; Perdew, John P. Physical Review B, Vol. 21, Issue 12 https://doi.org/10.1103/PhysRevB.21.5469	journal	June 1980
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
Correlation Energy of an Electron Gas with a Slowly Varying High Density Ma, SHANG-kENG; Brueckner, Keith A. Physical Review, Vol. 165, Issue 1 https://doi.org/10.1103/PhysRev.165.18	journal	January 1968
Density functional calculations of molecular bond energies Becke, A. D. The Journal of Chemical Physics, Vol. 84, Issue 8 https://doi.org/10.1063/1.450025	journal	April 1986
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
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C. The Journal of Chemical Physics, Vol. 106, Issue 3 https://doi.org/10.1063/1.473182	journal	January 1997
Validation of electronic structure methods for isomerization reactions of large organic molecules Luo, Sijie; Zhao, Yan; Truhlar, Donald G. Physical Chemistry Chemical Physics, Vol. 13, Issue 30 https://doi.org/10.1039/c1cp20834a	journal	January 2011
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
An extensive study of gradient approximations to the exchange-correlation and kinetic energy functionals Chan, Garnet Kin-Lic; Handy, Nicholas C. The Journal of Chemical Physics, Vol. 112, Issue 13 https://doi.org/10.1063/1.481139	journal	April 2000
On Measuring and Correcting the Effects of Data Mining and Model Selection Ye, Jianming Journal of the American Statistical Association, Vol. 93, Issue 441 https://doi.org/10.1080/01621459.1998.10474094	journal	March 1998
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
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics Peverati, Roberto; Truhlar, Donald G. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011 https://doi.org/10.1098/rsta.2012.0476	journal	March 2014
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability Parrish, Robert M.; Burns, Lori A.; Smith, Daniel G. A. Journal of Chemical Theory and Computation, Vol. 13, Issue 7 https://doi.org/10.1021/acs.jctc.7b00174	journal	June 2017
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
Quantifying and Understanding Errors in Molecular Geometries Vuckovic, Stefan; Burke, Kieron The Journal of Physical Chemistry Letters, Vol. 11, Issue 22 https://doi.org/10.1021/acs.jpclett.0c03034	journal	November 2020

Similar Records

Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes

Journal Article · 2016 · Journal of Chemical Physics · OSTI ID:1474133

Weak Approximation Properties of Elliptic Projections with Functional Constraints

Journal Article · 2011 · Multiscale Modeling & Simulation · OSTI ID:1226966

Related Subjects

Chemistry
Materials Science
Physics
Science & Technology - Other Topics

Uniting Nonempirical and Empirical Density Functional Approximation Strategies Using Constraint-Based Regularization

Citation Formats

References (95)

Similar Records

Related Subjects