Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions

Journal of Physical Chemistry Letters

Volumn 6, Issue 19, 2015, Pages 3891-3896

  Goerigk, Lars ^a  

^a UNIVERSITY OF MELBOURNE   (Australia)

Author keywords

density functional theory; DFT D3; DFT NL; London dispersion; Minnesota density functionals; noncovalent interactions; vdw DFT

Indexed keywords

COMPUTATION THEORY; DISPERSIONS; IONS; PROBLEM SOLVING; VAN DER WAALS FORCES;

DENSITY FUNCTIONALS; DFT-D3; DFT-NL; NON-COVALENT INTERACTION; VDW-DFT;

DENSITY FUNCTIONAL THEORY;

EID: 84942909684     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.5b01591     Document Type: Article

References (46)

1. Peverati, R.; Truhlar, D. G. Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation J. Phys. Chem. Lett. 2011, 2, 2810-2817 10.1021/jz201170d
2. Peverati, R.; Truhlar, D. G. Screened-Exchange Density Functionals with Broad Accuracy for Chemistry and Solid-State Physics Phys. Chem. Chem. Phys. 2012, 14, 16187-16191 10.1039/c2cp42576a
3. Peverati, R.; Truhlar, D. G. M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics J. Phys. Chem. Lett. 2012, 3, 117-124 10.1021/jz201525m
4. Peverati, R.; Truhlar, D. G. 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 Phys. Chem. Chem. Phys. 2012, 14, 13171-13174 10.1039/c2cp42025b
5. Peverati, R.; Truhlar, D. G. 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 J. Chem. Phys. 2011, 135, 191102 10.1063/1.3663871
6. Peverati, R.; Zhao, Y.; Truhlar, D. G. Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-The-Board Performance J. Phys. Chem. Lett. 2011, 2, 1991-1997 10.1021/jz200616w
7. Peverati, R.; Truhlar, D. G. Exchange-Correlation Functional with Good Accuracy for Both Structural and Energetic Properties While Depending Only on the Density and Its Gradient J. Chem. Theory Comput. 2012, 8, 2310-2319 10.1021/ct3002656
8. London, F. Zur Theorie und Systematik der Molekularkräfte Z. Phys. 1930, 63, 245-279 10.1007/BF01421741
9. Zhao, Y.; Schultz, N. E.; Truhlar, D. G. Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions J. Chem. Theory Comput. 2006, 2, 364-382 10.1021/ct0502763
10. Zhao, Y.; Truhlar, D. G. A New Local Density Functional for Main-Group Thermochemistry, Transition Metal Bonding, Thermochemical Kinetics, and Noncovalent Interactions J. Chem. Phys. 2006, 125, 194101 10.1063/1.2370993
11. Zhao, Y.; Truhlar, D. G. 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 Theor. Chem. Acc. 2008, 120, 215-241 10.1007/s00214-007-0310-x
12. Peverati, R.; Truhlar, D. G. Quest for a Universal Density Functional: The Accuracy of Density Functionals Across a Broad Spectrum of Databases in Chemistry and Physics Philos. Trans. R. Soc., A 2014, 372, 20120476 10.1098/rsta.2012.0476
13. Mardirossian, N.; Head-Gordon, M. ωB97X-V: A 10-Parameter, Range-Separated Hybrid, Generalized Gradient Approximation Density Functional with Nonlocal Correlation, Designed by a Survival-Of-The-Fittest Strategy Phys. Chem. Chem. Phys. 2014, 16, 9904-9924 10.1039/c3cp54374a
14. DiLabio, G. A.; Otero-de-la-Roza, A. Noncovalent Interactions in Density-Functional Theory. ArXiv E-Prints 2014, arXiv:1405.1771 (accessed on 14 July 2015).
15. Wang, W.; Sun, T.; Zhang, Y.; Wang, Y.-B. Benchmark Calculations of the Adsorption of Aromatic Molecules on Graphene J. Comput. Chem. 2015, 36, 1763-1771 10.1002/jcc.23994
16. Woon, D. E.; Dunning, T. H. Gaussian Basis Sets for Use in Correlated Molecular Calculations. III. The Atoms Aluminum Through Argon J. Chem. Phys. 1993, 98, 1358-1371 10.1063/1.464303
17. Karton, A.; Martin, J. M. L. Explicitly Correlated Wn Theory: W1-F12 and W2-F12 J. Chem. Phys. 2012, 136, 124114 10.1063/1.3697678
18. Johnson, E. R.; Becke, A. D.; Sherrill, C. D.; DiLabio, G. A. Oscillations in Meta-Generalized-Gradient Approximation Potential Energy Surfaces for Dispersion-Bound Complexes J. Chem. Phys. 2009, 131, 034111 10.1063/1.3177061
19. Goerigk, L.; Grimme, S. A Thorough Benchmark of Density Functional Methods for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions Phys. Chem. Chem. Phys. 2011, 13, 6670-6688 10.1039/c0cp02984j
20. Mardirossian, N.; Head-Gordon, M. Mapping the Genome of Meta-Generalized Gradient Approximation Density Functionals: The Search for B97M-V J. Chem. Phys. 2015, 142, 074111 10.1063/1.4907719
21. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; et al., Gaussian 09, revision D.01.; Gaussian, Inc.: Wallingford, CT, 2009.
22. Valiev, M.; Bylaska, E. J.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Van Dam, H. J. J.; Wang, D.; Nieplocha, J.; Apra, E.; Windus, T. L. et al. NWChem: A Comprehensive and Scalable Open-Source Solution for Large Scale Molecular Simulations Comput. Phys. Commun. 2010, 181, 1477-1489 10.1016/j.cpc.2010.04.018
23. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132, 154104 10.1063/1.3382344
24. Lynch, B. J.; Zhao, Y.; Truhlar, D. G. Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory J. Phys. Chem. A 2003, 107, 1384-1388 10.1021/jp021590l
25. Mardirossian, N.; Head-Gordon, M. Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies J. Chem. Theory Comput. 2013, 9, 4453-4461 10.1021/ct400660j
26. Weigend, F.; Ahlrichs, R. Balanced Basis Sets of Split Valence, Triple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn: Design and Assessment of Accuracy Phys. Chem. Chem. Phys. 2005, 7, 3297-3305 10.1039/b508541a
27. Řezáč, J.; Riley, K. E.; Hobza, P. S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures J. Chem. Theory Comput. 2011, 7, 2427-2438 10.1021/ct2002946
28. Goerigk, L.; Kruse, H.; Grimme, S. Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions ChemPhysChem 2011, 12, 3421-3433 10.1002/cphc.201100826
29. Becke, A. D.; Johnson, E. R. A Density-Functional Model of the Dispersion Interaction J. Chem. Phys. 2005, 123, 154101 10.1063/1.2065267
30. Grimme, S.; Ehrlich, S.; Goerigk, L. Effect of the Damping Function in Dispersion Corrected Density Functional Theory J. Comput. Chem. 2011, 32, 1456-1465 10.1002/jcc.21759
31. Perdew, J. P.; Schmidt, K. In Density Functional Theory and Its Applications to Materials; Doren, V. E. V.; Alsenoy, C. V.; Geerlings, P., Eds.; AIP Conference Proceedings 577; American Institute of Physics: Melville, NY, 2001; pp 1-20.
32. Grimme, S. Semiempirical Hybrid Density Functional with Perturbative Second-Order Correlation J. Chem. Phys. 2006, 124, 034108 10.1063/1.2148954
33. Goerigk, L.; Grimme, S. Double-Hybrid Density Functionals Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2014, 4, 576-600 10.1002/wcms.1193
34. Jurečka, P.; Šponer, J.; Černy, J.; Hobza, P. 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 Phys. Chem. Chem. Phys. 2006, 8, 1985-1993 10.1039/b600027d
35. Marshall, M. S.; Burns, L. A.; Sherrill, C. D. 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 J. Chem. Phys. 2011, 135, 194102 10.1063/1.3659142
36. Gruzman, D.; Karton, A.; Martin, J. M. L. Performance of Ab Initio and Density Functional Methods for Conformational Equilibria of CnH2n+2 Alkane Isomers (n = 4-8) J. Phys. Chem. A 2009, 113, 11974-11983 10.1021/jp903640h
37. Goerigk, L.; Grimme, S. A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions-Assessment of Common and Reparameterized (Meta-)GGA Density Functionals J. Chem. Theory Comput. 2010, 6, 107-126 10.1021/ct900489g
38. Wilke, J. J.; Lind, M. C.; Schaefer, H. F., III; Császár, A. G.; Allen, W. D. Conformers of Gaseous Cysteine J. Chem. Theory Comput. 2009, 5, 1511-1523 10.1021/ct900005c
39. Řeha, D.; Valdes, H.; Vondrášek, J.; Hobza, P.; Abu-Riziq, A.; Crews, B.; de Vries, M. S. Structure and IR Spectrum of Phenylalanyl-Glycyl-Glycine Tripetide in the Gas-Phase: IR/UV Experiments, Ab Initio Quantum Chemical Calculations, and Molecular Dynamic Simulations Chem.-Eur. J. 2005, 11, 6803-6817 10.1002/chem.200500465
40. Vydrov, O. A.; Van Voorhis, T. Nonlocal Van Der Waals Density Functional: The Simpler the Better J. Chem. Phys. 2010, 133, 244103 10.1063/1.3521275
41. Hujo, W.; Grimme, S. Performance of the Van Der Waals Density Functional VV10 and (Hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions J. Chem. Theory Comput. 2011, 7, 3866-3871 10.1021/ct200644w
42. Goerigk, L. How do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry? J. Chem. Theory Comput. 2014, 10, 968-980 10.1021/ct500026v
43. Neese, F. The ORCA Program System Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2012, 2, 73-78 10.1002/wcms.81
44. Eichkorn, K.; Treutler, O.; Öhm, H.; Häser, M.; Ahlrichs, R. Auxiliary Basis Sets to Approximate Coulomb Potentials Chem. Phys. Lett. 1995, 240, 283-290 10.1016/0009-2614(95)00621-A
45. DFT-D3 Web Site by the group of Prof. Stefan Grimme. http://www.thch.uni-bonn.de/tc/index.php?section/downloads&subsection/DFT-D3&lang/english (accessed on 24 July 2015).
46. Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schütz, M. Molpro: A General-Purpose Quantum Chemistry Program Package Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2012, 2, 242-253 10.1002/wcms.82