A parameter-free density functional that works for noncovalent interactions

Journal of Physical Chemistry Letters

Volumn 2, Issue 9, 2011, Pages 983-989

  Eshuis, Henk ^a   Furche, Filipp ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALKANE ISOMERS; BENCHMARK DATA; DENSITY FUNCTIONALS; FUNCTIONALS; GRUBBS CATALYSTS; ISOMERIZATION REACTION; NON-COVALENT INTERACTION; NONCOVALENT; PRE-DISSOCIATION; RANDOM PHASE APPROXIMATIONS; REACTION ENERGY; RELATIVE ENERGIES; SEMI-EMPIRICAL; SEMILOCAL FUNCTIONALS; WEAK INTERACTIONS;

COMPUTATIONAL CHEMISTRY; DIMERS; ISOMERIZATION; ISOMERS; PARAFFINS; RUTHENIUM;

DENSITY FUNCTIONAL THEORY;

EID: 79955904505     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz200238f     Document Type: Article

References (80)

1. Bashford, D.; Chothia, C.; Lesk, A. M. Determinants of a Protein Fold: Unique Features of the Globin Amino Acid Sequences J. Mol. Biol. 1987, 196, 199-216 (Pubitemid 17102240)
2. Daibkowska, I.; Gonzalez, H. V.; Jureckia, P.; Hobza, P. Stabilization Energies of the Hydrogen-Bonded and Stacked Structures of Nucleic Acid Base Pairs in the Crystal Geometries of CG, AT, and AC DNA Steps and in the NMR Geometry of the 5′-d(GCGAAGC)-3′ Hairpin: Complete Basis Set Calculations at the MP2 and CCSD(T) Levels J. Phys. Chem. A 2005, 109, 1131-1136 (Pubitemid 40296750)
3. Meyer, E. A.; Castellano, R. K.; Diederich, F. Interactions with Aromatic Rings in Chemical and Biological Recognition Angew. Chem., Int. Ed. 2003, 42, 1210-1250 (Pubitemid 36410287)
4. Sherrill, C. D. In Rev. Comp. Chem.; John Wiley & Sons, Inc.: Hoboken, NJ, 2008; Vol. 26, pp 1 - 38.
5. Ćerný, J.; Hobza, P. Non-covalent Interactions in Biomacromolecules Phys. Chem. Chem. Phys. 2007, 9, 5291
6. Grimme, S. Seemingly Simple Stereoelectronic Effects in Alkane Isomers and the Implications for Kohn-Sham Density Functional Theory Angew. Chem., Int. Ed. 2006, 45, 4460-4464 (Pubitemid 44105611)
7. Wodrich, M. D.; Jana, D. F.; Schleyer, P. V. R.; Corminboeuf, C. Empirical Corrections to Density Functional Theory Highlight the Importance of Nonbonded Intramolecular Interactions in Alkanes J. Phys. Chem. A 2008, 112, 11495-11500
8. Kemnitz, C. R.; Mackey, J. L.; Loewen, M. J.; Hargrove, J. L.; Lewis, J. L.; Hawkins, W. E.; Nielsen, A. F. Origin of Stability in Branched Alkanes Chem. - Eur. J. 2010, 16, 6942
9. Wodrich, M. D.; Corminboeuf, C.; Schleyer, P. V. R. Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals Org. Lett. 2006, 8, 3631-3634 (Pubitemid 44378325)
10. Grimme, S. n -Alkane Isodesmic Reaction Energy Errors in Density Functional Theory Are Due to Electron Correlation Effects Org. Lett. 2010, 12, 4670-4673
11. Cramer, C. J. Essentials of Computational Chemistry: Theories and Models, 2nd ed.; Wiley: New York, 2004; p 226.
12. Szabo, A.; Ostlund, N. S. The Correlation Energy in the Random Phase Approximation: Intermolecular Forces Between Closed-Shell Systems J. Chem. Phys. 1977, 67, 4351-4360
13. Schwabe, T.; Grimme, S. Double-Hybrid Density Functionals with Long-Range Dispersion Corrections: Higher Accuracy and Extended Applicability Phys. Chem. Chem. Phys. 2007, 9, 3397-3406
14. Grimme, S. Accurate Description of Van der Waals Complexes by Density Functional Theory Including Empirical Corrections J. Comput. Chem. 2004, 25, 1463-1473
15. 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, 154104-154122
16. Sato, T.; Nakai, H. Local Response Dispersion Method. II. Generalized Multicenter Interactions J. Chem. Phys. 2010, 133, 194101
17. Tkatchenko, A.; Scheffler, M. Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data Phys. Rev. Lett. 2009, 102, 073005
18. Zhao, Y.; Truhlar, D. G. Applications and Validations of the Minnesota Density Functionals Chem. Phys. Lett. 2011, 502, 1-13
19. Zhao, Y.; Truhlar, D. G. Density Functionals with Broad Applicability in Chemistry Acc. Chem. Res. 2008, 41, 157-167
20. Hohenstein, E. G.; Chill, S. T.; Sherrill, C. D. Assessment of the Performance of the M05-2X and M06-2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules J. Chem. Theory Comput. 2008, 4, 1996-2000
21. Chai, J.; Head-Gordon, M. Long-Range Corrected Double-Hybrid Density Functionals J. Chem. Phys. 2009, 131, 174105
22. Dion, M.; Rydberg, H.; Schröder, E.; Langreth, D. C.; Lundqvist, B. I. Van der Waals Density Functional for General Geometries Phys. Rev. Lett. 2004, 92, 246401
23. Vydrov, O. A.; Van Voorhis, T. Implementation and Assessment of a Simple Nonlocal Van der Waals Density Functional J. Chem. Phys. 2010, 132, 164113
24. Vydrov, O. A.; Van Voorhis, T. Nonlocal Van der Waals Density Functional Made Simple Phys. Rev. Lett. 2009, 103, 063004
25. Langreth, D. C.; Lundqvist, B. I.; Chakarova-Käck, S. D.; Cooper, V. R.; Dion, M.; Hyldgaard, P.; Kelkkanen, A.; Kleis, J.; Kong, L.; Li, S. A Density Functional for Sparse Matter J. Phys.: Condens. Matter 2009, 21, 084203
26. Vydrov, O. A.; Van Voorhis, T. Nonlocal Van der Waals Density Functional: The Simpler the Better J. Chem. Phys. 2010, 133, 244103
27. Axilrod, B. M.; Teller, E. Interaction of the Van der Waals Type Between Three Atoms J. Chem. Phys. 1943, 11, 299-300
28. Yan, Z.; Perdew, J. P.; Kurth, S. Density Functional for Short-Range Correlation: Accuracy of the Random-Phase Approximation for Isoelectronic Energy Changes Phys. Rev. B 2000, 61, 16430
29. Fuchs, M.; Gonze, X. Accurate Density Functionals: Approaches Using the Adiabatic-Connection Fluctuation-Dissipation Theorem Phys. Rev. B 2002, 65, 235109
30. Jiang, H.; Engel, E. Random-Phase-Approximation-Based Correlation Energy Functionals: Benchmark Results for Atoms J. Chem. Phys. 2007, 127, 184108
31. Furche, F. Developing the Random Phase Approximation into a Practical Post-Kohn-Sham Correlation Model J. Chem. Phys. 2008, 129, 114105
32. Ren, X.; Rinke, P.; Scheffler, M. Exploring the Random Phase Approximation: Application to CO Adsorbed on Cu(111) Phys. Rev. B 2009, 80, 045402
33. Scuseria, G. E.; Henderson, T. M.; Sorensen, D. C. The Ground State Correlation Energy of the Random Phase Approximation From a Ring Coupled Cluster Doubles Approach J. Chem. Phys. 2008, 129, 231101
34. Jansen, G.; Liu, R. F.; Ángyaín, J. G. On the Equivalence of Ring-Coupled Cluster and Adiabatic Connection Fluctuation-Dissipation Theorem Random Phase Approximation Correlation Energy Expressions J. Chem. Phys. 2010, 133, 154106
35. Perdew, J. P.; Schmidt, K. Jacobs Ladder of Density Functional Approximations for the Exchange-Correlation Energy AIP Conf. Proc. 2001, 577, 1-20
36. Misquitta, A. J.; Podeszwa, R.; Jeziorski, B.; Szalewicz, K. Intermolecular Potentials Based on Symmetry-Adapted Perturbation Theory With Dispersion Energies From Time-Dependent Density-Functional Calculations J. Chem. Phys. 2005, 123, 214103
37. Hesselmann, A.; Jansen, G. First-Order Intermolecular Interaction Energies From Kohn-Sham Orbitals Chem. Phys. Lett. 2002, 357, 464-470
38. Bohm, D.; Pines, D. A Collective Description of Electron Interactions: III. Coulomb Interactions in a Degenerate Electron Gas Phys. Rev. 1953, 92, 609-625
39. McLachlan, A. D.; Ball, M. A. Time-Dependent Hartree-Fock Theory for Molecules Rev. Mod. Phys. 1964, 36, 844
40. Casida, M. E. In Recent Advances in Density Functional Methods; World Scientific: Singapore, 1995; Vol. 1, p 155.
41. Moszynski, R.; Wormer, P. E. S.; Jeziorski, B.; van der Avoird, A. Symmetry-Adapted Perturbation Theory of Nonadditive Three-Body Interactions in Van der Waals Molecules. I. General Theory J. Chem. Phys. 1995, 103, 8058
42. Grüneis, A.; Marsman, M.; Harl, J.; Schimka, L.; Kresse, G. Making the Random Phase Approximation to Electronic Correlation Accurate J. Chem. Phys. 2009, 131, 154115
43. Paier, J.; Janesko, B. G.; Henderson, T. M.; Scuseria, G. E.; Grüneis, A.; Kresse, G. Hybrid Functionals Including Random Phase Approximation Correlation and Second-Order Screened Exchange J. Chem. Phys. 2010, 132, 094103
44. Janesko, B. G.; Henderson, T. M.; Scuseria, G. E. Long-Range-Corrected Hybrid Density Functionals Including Random Phase Approximation Correlation: Application to Noncovalent Interactions J. Chem. Phys. 2009, 131, 034110
45. Eshuis, H.; Yarkony, J.; Furche, F. Fast Computation of Molecular Random Phase Approximation Correlation Energies Using Resolution of the Identity and Imaginary Frequency Integration J. Chem. Phys. 2010, 132, 234114
46. Zhu, W.; Toulouse, J.; Savin, A.; Ángyaín, J. G. Range-Separated Density-Functional Theory With Random Phase Approximation Applied to Noncovalent Intermolecular Interactions J. Chem. Phys. 2010, 132, 244108
47. Furche, F. Molecular Tests of the Random Phase Approximation to the Exchange-Correlation Energy Functional Phys. Rev. B 2001, 64, 195120
48. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865
49. Tao, J.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Climbing the Density Functional Ladder: Nonempirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids Phys. Rev. Lett. 2003, 91, 146401
50. Becke, A. D. A New Mixing of Hartree-Fock and Local Density-Functional Theories J. Chem. Phys. 1993, 98, 1372
51. Grimme, S. Semiempirical Hybrid Density Functional With Perturbative Second-Order Correlation J. Chem. Phys. 2006, 124, 034108
52. 2 n +2 Alkane Isomers (n = 4-8) J. Phys. Chem. A 2009, 113, 11974
53. 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
54. Goerigk, L.; Grimme, S. Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals - Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions J. Chem. Theory Comput. 2011, 7, 291-309
55. Steinmann, S. N.; Wodrich, M. D.; Corminboeuf, C. Overcoming Systematic DFT Errors for Hydrocarbon Reaction Energies Theoret. Chim. Acta 2010, 127, 429-442
56. Huenerbein, R.; Schirmer, B.; Moellmann, J.; Grimme, S. Effects of London Dispersion on the Isomerization Reactions of Large Organic Molecules: a Density Functional Benchmark Study Phys. Chem. Chem. Phys. 2010, 12, 6940
57. Adamo, C.; Barone, V. Toward Reliable Density Functional Methods Without Adjustable Parameters: The PBE0 Model J. Chem. Phys. 1999, 110, 6158
58. Karton, A.; Tarnopolsky, A.; Lamère, J.; Schatz, G. C.; Martin, J. M. L. 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 J. Phys. Chem. A 2008, 112, 12868-12886
59. Rayne, S.; Rayne, S.; Forest, K. Performance of the M06-2X Density Functional Against the ISOL Set of Benchmark Isomerization Energies for Large Organic Molecules. Nature Precedings 2010.
60. Zhao, Y.; Truhlar, D. G. Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions J. Chem. Theory Comput. 2008, 4, 1849-1868
61. Takatani, T.; Hohenstein, E. G.; Malagoli, M.; Marshall, M. S.; Sherrill, C. D. Basis Set Consistent Revision of the S22 Test Set of Noncovalent Interaction Energies J. Chem. Phys. 2010, 132, 144104
62. Jurecka, P.; Sponer, J.; Cerny, 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
63. Wheeler, S. E.; Houk, K. N.; Schleyer, P. V. R.; Allen, W. D. A Hierarchy of Homodesmotic Reactions for Thermochemistry J. Am. Chem. Soc. 2009, 131, 2547-2560
64. Wheeler, S. E.; Moran, A.; Pieniazek, S. N.; Houk, K. N. Accurate Reaction Enthalpies and Sources of Error in DFT Thermochemistry for Aldol, Mannich, and I-Aminoxylation Reactions J. Phys. Chem. A 2009, 113, 10376-10384
65. Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. Self-Consistent Molecular Orbital Methods. XXIII. A Polarization-Type Basis Set for Second-Row Elements J. Chem. Phys. 1982, 77, 3654-3665
66. Dunning, J. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron Through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007
67. Sanford, M. S.; Love, J. A.; Grubbs, R. H. Mechanism and Activity of Ruthenium Olefin Metathesis Catalysts J. Am. Chem. Soc. 2001, 123, 6543-6554 (Pubitemid 32916448)
68. Love, J. A.; Sanford, M. S.; Day, M. W.; Grubbs, R. H. Synthesis, Structure, and Activity of Enhanced Initiators for Olefin Metathesis J. Am. Chem. Soc. 2003, 125, 10103-10109 (Pubitemid 36994937)
69. Vougioukalakis, G. C.; Grubbs, R. H. Ruthenium-Based Heterocyclic Carbene-Coordinated Olefin Metathesis Catalysts Chem. Rev. 2010, 110, 1746-1787
70. Tsipis, A. C.; Orpen, A. G.; Harvey, J. N. Substituent Effects and the Mechanism of Alkene Metathesis Catalyzed by Ruthenium Dichloride Catalysts Dalton Trans. 2005, 2005, 2849-2858 (Pubitemid 41337198)
71. Siliwa, P.; Handzlik, J. Assessment of Density Functional Methods for the Study of Olefin Metathesis Catalysed by Ruthenium Alkylidene Complexes Chem. Phys. Lett. 2010, 493, 273-278
72. Piacenza, M.; Hyla-Kryspin, I.; Grimme, S. A Comparative Quantum Chemical Study of the Ruthenium Catalyzed Olefin Metathesis J. Comput. Chem. 2007, 28, 2275-2285 (Pubitemid 47389140)
73. Zhao, Y.; Truhlar, D. G. Attractive Noncovalent Interactions in the Mechanism of Grubbs Second-Generation Ru Catalysts for Olefin Metathesis Org. Lett. 2007, 9, 1967-1970
74. Zhao, Y.; Truhlar, D. G. Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods J. Chem. Theory Comput 2009, 5, 324-333
75. Benitez, D.; Tkatchouk, E.; Goddard, W. A. Conformational Analysis of Olefin-Carbene Ruthenium Metathesis Catalysts Organometallics 2009, 28, 2643-2645
76. Torker, S.; Merki, D.; Chen, P. Gas-Phase Thermochemistry of Ruthenium Carbene Metathesis Catalysts J. Am. Chem. Soc. 2008, 130, 4808-4814 (Pubitemid 351500115)
77. 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
78. Turbomole, V6.1 TURBOMOLE GmbH, Karlsruhe, 2009; available from http://www.turbomole.com.
79. Treutler, O.; Ahlrichs, R. Efficient Molecular Numerical Integration Schemes J. Chem. Phys. 1995, 102, 346
80. Weigend, F.; Häser, M. RI-MP2: First Derivatives and Global Consistency Theor. Chim. Acta 1997, 97, 331