Communication: Resolving the three-body contribution to the lattice energy of crystalline benzene: Benchmark results from coupled-cluster theory

Journal of Chemical Physics

Volumn 140, Issue 12, 2014, Pages

  Kennedy, Matthew R ^a   McDonald, Ashley Ringer ^a   Deprince III, A Eugene ^a   Marshall, Michael S ^a   Podeszwa, Rafal ^b   Sherrill, C David ^a  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^b UNIVERSITY OF SILESIA   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; CRYSTALLINE MATERIALS; DISPERSIONS; NUMERICAL METHODS; OLIGOMERS;

CCSD; COUPLED-CLUSTER THEORY; LATTICE ENERGIES; NON-ADDITIVE; PERTURBATIVE TRIPLE EXCITATIONS; THREE BODY;

LATTICE THEORY;

EID: 84897528457     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4869686     Document Type: Article

References (61)

1. A. L. Ringer and C. D. Sherrill, Chem. Eur. J. 14, 2542 (2008). 10.1002/chem.200701622
2. T. P. Tauer and C. D. Sherrill, J. Phys. Chem. A 109, 10475 (2005). 10.1021/jp0553479
3. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
4. R. Podeszwa, J. Phys. Chem. A 112, 8884 (2008). 10.1021/jp803071f
5. H. L. Williams and C. F. Chabalowski, J. Phys. Chem. A 105, 646 (2001). 10.1021/jp003883p
6. G. Jansen and A. Hesselmann, J. Phys. Chem. A 105, 11156 (2001). 10.1021/jp0112774
7. A. Hesselmann and G. Jansen, Chem. Phys. Lett. 357, 464 (2002). 10.1016/S0009-2614(02)00538-9
8. A. J. Misquitta, R. Podeszwa, B. Jeziorski, and K. Szalewicz, J. Chem. Phys. 123, 214103 (2005). 10.1063/1.2135288
9. R. Podeszwa and K. Szalewicz, Chem. Phys. Lett. 412, 488 (2005). 10.1016/j.cplett.2005.07.029
10. A. Heßelmann, G. Jansen, and M. Schütz, J. Chem. Phys. 122, 014103 (2005). 10.1063/1.1824898
11. R. Podeszwa, R. Bukowski, and K. Szalewicz, J. Chem. Theory Comput. 2, 400 (2006). 10.1021/ct050304h
12. R. Podeszwa and K. Szalewicz, J. Chem. Phys. 126, 194101 (2007). 10.1063/1.2733648
13. R. Podeszwa, B. M. Rice, and K. Szalewicz, Phys. Rev. Lett. 101, 115503 (2008). 10.1103/PhysRevLett.101.115503
14. S. Wen and G. J. O. Beran, J. Chem. Theory Comput. 7, 3733 (2011). 10.1021/ct200541h
15. O. A. von Lilienfeld and A. Tkatchenko, J. Chem. Phys. 132, 234109 (2010). 10.1063/1.3432765
16. R. Podeszwa, B. M. Rice, and K. Szalewicz, Phys. Chem. Chem. Phys. 11, 5512 (2009). 10.1039/b902015b
17. G. J. O. Beran and K. Nanda, J. Phys. Chem. Lett. 1, 3480 (2010). 10.1021/jz101383z
18. C. Müller and B. Paulus, Phys. Chem. Chem. Phys. 14, 7605 (2012). 10.1039/c2cp24020c
19. A. O. de-la Roza and E. R. Johnson, J. Chem. Phys. 136, 174109 (2012). 10.1063/1.4705760
20. G. E. Bacon, N. A. Curry, and S. A. Wilson, Proc. R. Soc. London Ser. A 279, 98 (1964). 10.1098/rspa.1964.0092
21. B. M. Axilrod and E. Teller, J. Chem. Phys. 11, 299 (1943). 10.1063/1.1723844
22. Y. Muto, J. Phys. Math. Soc. Jpn. 17, 629 (1943).
23. See supplementary material at http://dx.doi.org/10.1063/1.4869686 E-JCPSA6-140-036413 for the aug-cc-pVDZ vs aug-cc-pVTZ CCSD(T) comparison; tables of CCSD(T), SCS-CCSD, and SCS(MI)-CCSD total energies and three-body interaction energies for the first 366 trimers; Cartesian coordinates of all 7750 trimers; DF-MP2 three-body interaction energies for all 7750 trimers; and Cartesian coordinates for a portion of the crystal lattice.
24. D. Hankins, J. W. Moskowitz, and F. H. Stillinger, J. Chem. Phys. 53, 4544 (1970). 10.1063/1.1673986
25. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
26. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
27. U. Gora, R. Podeszwa, W. Cencek, and K. Szalewicz, J. Chem. Phys. 135, 224102 (2011). 10.1063/1.3664730
28. E. J. Bylaska et al., NWChem, A Computational Chemistry Package for Parallel Computers, version 5.1, Pacific Northwest National Laboratory, Richland, Washington, 2007.
29. R. A. Kendall, E. Apra, D. E. Bernholdt, E. J. Bylaska, M. Dupuis, G. I. Fann, R. J. Harrison, J. L. Ju, J. A. Nichols, J. Nieplocha, T. P. Straatsma, T. L. Windus, and A. T. Wong, Comput. Phys. Commun. 128, 260 (2000). 10.1016/S0010-4655(00)00065-5
30. J. L. Whitten, J. Chem. Phys. 58, 4496 (1973). 10.1063/1.1679012
31. B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. 71, 3396 (1979). 10.1063/1.438728
32. M. Feyereisen, G. Fitzgerald, and A. Komornicki, Chem. Phys. Lett. 208, 359 (1993). 10.1016/0009-2614(93)87156-W
33. O. Vahtras, J. Almlöf, and M. W. Feyereisen, Chem. Phys. Lett. 213, 514 (1993). 10.1016/0009-2614(93)89151-7
34. A. P. Rendell and T. J. Lee, J. Chem. Phys. 101, 400 (1994). 10.1063/1.468148
35. F. Weigend, Phys. Chem. Chem. Phys. 4, 4285 (2002). 10.1039/b204199p
36. A. Sodt, J. E. Subotnik, and M. Head-Gordon, J. Chem. Phys. 125, 194109 (2006). 10.1063/1.2370949
37. H.-J. Werner, F. R. Manby, and P. J. Knowles, J. Chem. Phys. 118, 8149 (2003). 10.1063/1.1564816
38. N. H. F. Beebe and J. Linderberg, Int. J. Quantum Chem. 12, 683 (1977). 10.1002/qua.560120408
39. I. Roeggen and E. Wisloff-Nilssen, Chem. Phys. Lett. 132, 154 (1986). 10.1016/0009-2614(86)80099-9
40. H. Koch, A. S. de Meras, and T. B. Pedersen, J. Chem. Phys. 118, 9481 (2003). 10.1063/1.1578621
41. F. Aquilante, T. B. Pedersen, and R. Lindh, J. Chem. Phys. 126, 194106 (2007). 10.1063/1.2736701
42. T. B. Pedersen, A. M. J. Sánchezde Merás, and H. Koch, J. Chem. Phys. 120, 8887 (2004). 10.1063/1.1705575
43. M. Pitonak, F. Aquilante, P. Hobza, P. Neogrady, J. Noga, and M. Urban, Collect. Czech. Chem. Commun. 76, 713 (2011). 10.1135/cccc2011048
44. F. Aquilante, L. D. Vico, N. Ferre, G. Ghigo, P. Malmqvist, P. Neogrady, T. B. Pedersen, M. Pitonak, M. Reiher, B. O. Roos, L. Serrano-Andres, M. Urban, V. Veryazov, and R. Lindh, J. Comput. Chem. 31, 224 (2010). 10.1002/jcc.21318
45. J. Boström, M. Pitoňák, F. Aquilante, P. Neogrády, T. B. Pedersen, and R. Lindh, J. Chem. Theory Comput. 8, 1921 (2012). 10.1021/ct3003018
46. A. E. DePrince and C. D. Sherrill, J. Chem. Theory Comput. 9, 2687 (2013). 10.1021/ct400250u
47. C. Sosa, J. Geersten, G. W. Trucks, R. J. Barlett, and J. A. Franz, Chem. Phys. Lett. 159, 148 (1989). 10.1016/0009-2614(89)87399-3
48. W. Klopper, J. Noga, H. Koch, and T. Helgaker, Theor. Chem. Acc. 97, 164 (1997). 10.1007/s002140050250
49. A. G. Taube and R. J. Bartlett, Collect. Czech. Chem. Commun. 70, 837 (2005). 10.1135/cccc20050837
50. A. G. Taube and R. J. Bartlett, J. Chem. Phys. 128, 164101 (2008). 10.1063/1.2902285
51. A. Landau, K. Khistyaev, S. Dolgikh, and A. I. Krylov, J. Chem. Phys. 132, 014109 (2010). 10.1063/1.3276630
52. A. E. DePrince and C. D. Sherrill, J. Chem. Theory Comput. 9, 293 (2013). 10.1021/ct300780u
53. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz et al., MOLPRO, version 2010.1, a package of ab initio programs, 2010, see http://www.molpro.net.
54. J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein, F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke, M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl, W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill, and T. D. Crawford, WIREs Comput. Mol. Sci. 2, 556 (2012). 10.1002/wcms.93
55. T. Takatani, E. G. Hohenstein, and C. D. Sherrill, J. Chem. Phys. 128, 124111 (2008). 10.1063/1.2883974
56. M. Pitoňák, J. Lezác, and P. Hobza, Phys. Chem. Chem. Phys. 12, 9611 (2010). 10.1039/c0cp00158a
57. A. E. DePrince, M. R. Kennedy, B. G. Sumpter, and C. D. Sherrill, Mol. Phys. 112, 844-852 (2014). 10.1080/00268976.2013.874599
58. W. E. Chickos and W. E. Acree Jr., J. Phys. Chem. Ref. Data 31, 537 (2002). 10.1063/1.1475333
59. For an online compilation of sublimation energies, see the NIST webBook at http://webbook.nist.gov/cgi/cbook.cgi?ID=C71432&Units=SI&Mask=4 and references given there.
60. A. Tkatchenko, J. R. A. DiStasio, R. Car, and M. Scheffler, Phys. Rev. Lett. 108, 236402 (2012). 10.1103/PhysRevLett.108.236402
61. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). 10.1063/1.3382344