Density-functional theory with dispersion-correcting potentials for methane: Bridging the efficiency and accuracy gap between high-level wave function and classical molecular mechanics methods

Journal of Chemical Theory and Computation

Volumn 9, Issue 8, 2013, Pages 3342-3349

  Torres, Edmanuel ^a,b   Dilabio, Gino A ^a,c  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^b UNIVERSIDAD TECNOLÓGICA DE BOLÍVAR   (Colombia)

^c UNIVERSITY OF ALBERTA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84882440261     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct4003114     Document Type: Article

References (39)

1. Patchkoskii, S.; Tse, J. S.; Yurchenko, S. N.; Zhechkov, L.; Heine, T.; Seifert, G. Graphene nanostructures as tunable storage media for molecular hydrogen Proc. Natl. Acad. Sci. U.S.A 2005, 102, 10439-10444
2. Patchkoskii, S.; Tse, J. S. Thermodynamic stability of hydrogen clathrates Proc. Natl. Acad. Sci. U.S.A 2003, 100, 14645-14650
3. Angell, C. A. Formation of Glasses from Liquids and Biopolymers Science 1995, 267, 1924-1935
4. Wang, J.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. Development and testing of a general amber force field J. Comput. Chem. 2004, 25, 1157-1174
5. Jorgensen, W. L.; Tirado-Rives, J. The OPLS Force Field for Proteins. Energy Minimizations for Crystals of Cyclic Peptides and Crambin J. Am. Chem. Soc. 1988, 110, 1657-1666
6. Kaminski, G. A.; Friesner, R. A.; Tirado-Rives, J.; Jorgensen, W. L. Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides J. Phys. Chem. B 2001, 105, 6474-6487
7. Wu, X.; Vargas, M. C.; Nayak, S.; Lotrich, V.; Scoles, G. Towards extending the applicability of density functional theory to weakly bound systems J. Chem. Phys. 2001, 115, 8748-8757
8. Wu, Q.; Yang, W. Empirical correction to density functional theory for van der Waals interactions J. Chem. Phys. 2002, 116, 515-524
9. Grimme, S. Accurate description of van der Waals complexes by density functional theory including empirical corrections J. Comput. Chem. 2004, 25, 1463-1473
10. Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
11. 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
12. Johnson, E. R.; Becke, A. D. A post-Hartree-Fock model of intermolecular interactions J. Chem. Phys. 2005, 123, 024101
13. Becke, A. D.; Arabi, A. A.; Kannemann, F. O. Nonempirical density-functional theory for van der Waals interactions. Can J. Chem. 2010, 88, 1057-1062
14. Otero-de-la-Roza, A.; Johnson, E. R. A benchmark for non-covalent interactions in solids J. Chem. Phys. 2012, 137, 054103
15. 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
16. Marom, N.; Tkatchenko, A.; Rossi, M.; Gobre, V. V.; Hod, O.; Scheffler, M.; Kronik, L. Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals J. Chem. Theory Comput. 2011, 7, 3944-3951
17. Torres, E.; DiLabio, G. A. A (Nearly) Universally Applicable Method for Modeling Noncovalent Interactions Using B3LYP J. Phys. Chem. Lett. 2012, 3, 1738-1744
18. von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U. Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory Phys. Rev. Lett. 2004, 93, 153004
19. von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U. Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory Phys. Rev. B 2005, 71, 195119
20. Lin, I.-C.; Coutinho-Neto, M. D.; Felsenheimer, C.; von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U. Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr Phys. Rev. B 2007, 75, 205131
21. Zang, J.; Nair, S.; Sholl, D. S. For example, Zang et al. use force-fields derived from density-functional theory methods corrected for dispersion using general (and older generation) pair-wise dispersion terms. See: J. Phys. Chem. A 2013.
22. Li, A. H.; Chao, S. D. Intermolecular potentials of the methane dimer calculated with Møller-Plesset perturbation theory and density functional theory J. Chem. Phys. 2006, 125, 094312
23. Adamo, C.; Barone, V. Toward reliable density functional methods without adjustable parameters: The PBE0 model J. Chem. Phys. 1999, 110, 6158-6169
24. Christiansen, P. A.; Lee, Y. S.; Pitzer, K. S. Improved ab initio effective core potentials for molecular calculations J. Chem. Phys. 1979, 71, 4445
25. DCPs were also developed for the silicon atom. See: Johnson, E. R.; DiLabio, G. A. Theoretical Study of Dispersion Binding of Hydrocarbon Molecules to Hydrogen-Terminated Silicon(100)-2 × 1 J. Phys. Chem. C 2009, 113, 5681-5689
26. Mackie, I. D.; DiLabio, G. A. Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies J. Chem. Phys. 2011, 135, 134318
27. Tkatchenko, A.; von Lilienfeld, O. A. Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems Phys. Rev. B. 2008, 78, 045116
28. Gaussian 03, Revision D.01. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian Inc.: Pittsburgh, PA, 2004.
29. Gaussian 09, Revision C.01; 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.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian, Inc.: Wallingford, CT, 2009.
30. www.ualberta.ca/∼gdilabio.
31. Takeuchi, H. The structural investigation on small methane clusters described by two different potentials Comput. Theor. Chem. 2012, 986, 48-56
32. Todorov, I. T.; Smith, W.; Trachenko, K.; Dove, M. T. DL-POLY-3: new dimensions in molecular dynamics simulations via massive parallelism J. Mater. Chem. 2006, 16, 1911-1918
33. Al-Matar, A. K.; Rockstraw, D. A. A generating equation for mixing rules and two new mixing rules for interatomic potential energy parameters J. Comput. Chem. 2004, 25, 660-668
34. Boys, S. F.; Bernardi, F. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors Mol. Phys. 1970, 19, 553-566
35. Chai, J.-D.; Head-Gordon, M. Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections Phys. Chem. Chem. Phys. 2008, 10, 6615-6620
36. 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
37. DiLabio, G. A. Accurate Treatment of van der Waals Interactions using Standard Density Functional Theory with Effective Core-Type Potentials: Application to Carbon-Containing Dimers Chem. Phys. Lett. 2008, 455, 348-353
38. Mackie, I. D.; DiLabio, G. A. Interactions in Large, Polyaromatic Hydrocarbons Dimers: Application of Density Functional Theory with Dispersion Corrections J. Phys. Chem. A 2008, 112, 10968-10976
39. Mackie, I. D.; DiLabio, G. A. Accurate dispersion interactions from standard density-functional theory methods with small basis sets Phys. Chem. Chem. Phys. 2010, 12, 6092-6098