[KSCI] Korea Science Citation Index Service

http://dx.doi.org/10.5012/jkcs.2019.63.1.24

Understanding DFT Calculations of Weak Interactions: Density-Corrected Density Functional Theory

Park, Hansol (Department of Chemistry, Yonsei University)
Kim, Yeil (Department of Chemistry, Yonsei University)
Sim, Eunji (Department of Chemistry, Yonsei University)

Publication Information

Journal of the Korean Chemical Society / v.63, no.1, 2019 , pp. 24-28 More about this Journal

Abstract

In this work, we discuss where the failure of Kohn-Sham Density Functional Theory (DFT) occurs in weak interactions. We have adopted density-corrected density functional calculations and dispersion correction separately to find out whether the failure is due to density-driven error or functional error. The results of Benzene Ar complex, one of the most common examples of van der Waals interactions, show that DFT calculations of van der Waals interaction suffer from functional error, rather than density-driven error. In addition, errors in DFT calculations of the S22 dataset, which contains small to relatively large (30 atoms) complexes with non-covalent interactions, are governed by functional errors.

Keywords

Density functional theory; Error in semilocal density functionals; Non-covalent binding energy;

Citations & Related Records

Reference

1	Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133. DOI
2	Kristyan, S.; Pulay, P. Chem. Phys. Lett. 1994, 229, 175. DOI
3	Hobza, P.; Reschel, T. J. Comp. Chem. 1995, 16, 1315. DOI
4	Perez-Jorda, J. M.; Becke, A. D. Chem. Phys. Lett. 1995, 233, 134. DOI
5	Perez-Jorda, J. M.; San-Fabian, E.; Perez-Jimenez, A. J. J. Chem. Phys. 1999, 110, 1916. DOI
6	Stone, A. J. The Theory of Intermolecular Forces, Oxford University Press: Oxford, U. K., 1997.
7	Kaplan, I. G. Intermolecular Interactions, John Wiley & Sons: Chichester, U. K., 2006.
8	Grimme, S.; Antony, J.; Schwabe, T.; Muck-Lichtenfeld, C. Org. Biomol. Chem. 2007, 5, 741. DOI
9	Kim, M.; Sim, E.; Burke, K. Phys. Rev. Lett., 2013, 111, 073003. DOI
10	Kim, M.; Sim, E.; Burke, K. J. Chem. Phys. 2014, 140, 18A528 DOI
11	Sim, E.; Kim, M.; Burke, K. AIP Conference Proceedings, 2015, 1702, 090036.
12	Grimme, S.; Antony, H.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104. DOI
13	Yanai, T.; Tew, D. P.; Handy, N. C. Chem. Phys. Lett. 2004, 393, 51. DOI
14	Kim, M.; Park, H.; Son, S.; Sim, E.; Burke, K. J. Phys. Chem. Lett. 2015, 6, 3802. DOI
15	Cohen, A. J.; Mori-Sanchez, P.; Yang, W. Science, 2008, 321, 5890, 792. DOI
16	Song, S.; Kim, M.; Sim, E.; Benali, A.; Heinonen, O. and Burke, K. J. Chem. Theory Comput. 2018, 14, 2304. DOI
17	Sim, E.; Song, S.; Burke, K. J. Phys. Chem. Lett. 2018, 9, 6385. DOI
18	Grimme, S. J. Comput. Chem. 2006, 27, 1787. DOI
19	Goerigk, L.; Hansen, A.; Bauer, C.; Ehrlich, S.; Najibi, A.; Grimme, S. Phys. Chem. Chem. Phys. 2017, 19, 32184. DOI
20	Grimme, S. J. Comput. Chem. 2004, 25, 1463. DOI
21	Bauernschmitt, R.; Ahlrichs, R. Chem. Phys. Lett. 1996, 256, 454. DOI
22	Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998, 109, 10180. DOI
23	Tozer, D. J.; Amos, R. D.; Handy, N. C.; Roos, B. O.; Serrano-Andres, L. Mol. Phys. 1999, 97, 859. DOI
24	Dreuw, A.; Weisman, J. L.; Head-Gordon, M. J. Chem. Phys. 2003, 119, 2943. DOI
25	Bernasconi, L.; Sprik, M.; Hutter, J. J. Chem. Phys. 2003, 119, 12417. DOI
26	Tawada, Y.; Tsuneda, T.; Yangisawa, S.; Yanai, T.; Hirao, K. J. Chem. Phys. 2004, 120, 8425. DOI
27	Iikura, H.; Tsuneda, T.; Yanai, T.; Hirao, K. J. Chem. Phys. 2001, 115, 3540. DOI
28	Seminario, J. M. Recent Developments and Applications of Modern Density Functional Theory, Elsevier: Amsterdam, Netherlands, 1996.
29	Gill, P. M. W.; Adamson, R. D.; Pople, J. A. Mol. Phys. 1996, 88, 1005. DOI
30	Leiniger, T.; Stoll, H.; Werner, H.-J.; Savin, A. Chem. Phys. Lett. 1997, 275, 151. DOI
31	Jurecka, P.; S?poner, J.; Cerny, J.; Hobza, P. Phys. Chem. Chem. Phys. 2006, 8, 1985. DOI
32	Perdew, J.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 77, 3865. DOI
33	Weber, Th.; Riedle, E.; Neusser, H. J.; Schlag, E. W. Chem. Phys. Lett. 1991, 183, 77. DOI
34	Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 3. DOI
35	Tao, J.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Phys. Rev. Lett. 2003, 91, 146401. DOI
36	Weber, Th.; von Bargen, A.; Riedle, E.; Neusser, H. J. J. Chem. Phys. 1990, 92, 90. DOI
37	Takatani, T.; Hohenstein, E. G.; Malagoli, M.; Marshall, M. S.; Sherrill, C. D. J. Chem. Phys. 2010, 132, 144104. DOI
38	Ahlrichs, R.; Bar, M.; Haser, M.; Horn, H.; Kolmel, C. Chem. Phys. Lett. 1989, 162, 165. DOI
39	TURBOMOLE V7.0 2015, A Development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from http://www.turbomole.com.
40	Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A. Gaussian 16 Revision A. 03. 2016, Gaussian Inc., Wallingford, U.S.A., 2016.