Assessing the performance of density functional theory in optimizing molecular crystal structure parameters

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

Volumn 70, Issue 2, 2014, Pages 259-267

  Binns, Jack ^a   Healy, Mary R ^a   Parsons, Simon ^a   Morrison, Carole A ^a  

^a UNIVERSITY OF EDINBURGH   (United Kingdom)

Author keywords

crystal packing; crystal structure parameters; density functional theory; dispersion interactions; hydrogen bonding

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTROMAGNETIC DISPERSION; MOLECULAR CRYSTALS; OPTIMIZATION;

CAMBRIDGE STRUCTURAL DATABASES; CRYSTAL PACKINGS; DISPERSION CORRECTION; DISPERSION INTERACTION; INTERMOLECULAR INTERACTIONS; PLANE WAVE DENSITY FUNCTIONAL THEORY; STRUCTURAL INFORMATION; STRUCTURE PARAMETER;

HYDROGEN BONDS;

EID: 84897432537     PISSN: 20525192     EISSN: 20525206     Source Type: Journal    
DOI: 10.1107/S205252061303268X     Document Type: Article

References (40)

1. Allen, F. H. (2002). Acta Cryst. B58, 380-388.
2. Al-Saidi,W. A., Voora, V. K. & Jordan, K. D. (2012). J. Chem. Theory Comput. 8, 1503-1513.
3. Asmadi, A., Neumann, M. A., Kendrick, J., Girard, P., Perrin, M. A. & Leusen, F. J. (2009). J. Phys. Chem. B, 113, 16303-16313.
4. Bruno, I. J., Cole, J. C., Edgington, P. R., Kessler, M., Macrae, C. F., McCabe, P., Pearson, J. & Taylor, R. (2002). Acta Cryst. B58, 389-397.
5. Burke, K. (2012). J. Chem. Phys. 136, 150901.
6. Chen, L., Mowat, J. P., Fairen-Jimenez, D., Morrison, C. A., Thompson, S. P., Wright, P. A. & Duren, T. (2013). J. Am. Chem. Soc. 135, 15763-15773.
7. Chisholm, J. A. & Motherwell, S. (2005). J. Appl. Cryst. 38, 228-231.
8. Clark, S. J., Segall, M. D., Pickard, C. J., Hasnip, P. J., Probert, M. J., Refson, K. & Payne, M. C. (2005). Z. Kristallogr. 220, 567-570.
9. DiStasio, R. A., von Lilienfeld, O. A. & Tkatchenko, A. (2012). Proc. Natl Acad. Sci. USA, 109, 14791-14795.
10. Funnell, N. P., Dawson, A., Francis, D., Lennie, A. R.,Marshall,W. G., Moggach, S. A.,Warren, J. E. & Parsons, S. (2010). CrystEngComm, 12, 2573-2583.
11. Grimme, S. (2006). J. Comput. Chem. 27, 1787-1799.
12. Grimme, S. (2011). Comput. Mol. Sci. 1, 211-228.
13. Grimme, S., Antony, J., Ehrlich, S. & Krieg, H. (2010). J. Chem. Phys. 132, 154104.
14. Hunter, S., Sutinen, T., Parker, S. F., Morrison, C. A., Williamson, D. M., Thompson, S., Gould, P. J. & Pulham, C. R. (2013). J. Phys. Chem. C, 117, 8062-8071.
15. Klimes, J. & Michaelides, A. (2012). J. Chem. Phys. 137, 120901.
16. Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington, P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R., van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466-470.
17. Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst. 39, 453-457.
18. Marom, N., DiStasio, R. A., Atalla, V., Levchenko, S., Reilly, A. M., Chelikowsky, J. R., Leiserowitz, L. & Tkatchenko, A. (2013). Angew. Chem. Int. Ed. 52, 6629-6632.
19. McNellis, E. R., Meyer, J. & Reuter, K. (2009). Phys. Rev. B, 80, 205414.
20. Monkhorst, H. J. & Pack, J. D. (1976). Phys. Rev. B, 13, 5188-5192.
21. Morrison, C. A. & Siddick, M. M. (2003). Chem. Eur. J. 9, 628-634.
22. Morrison, C. A., Wright, D. S. & Layfield, R. A. (2002). J. Am. Chem. Soc. 124, 6775-6780.
23. Neumann, M. A. & Perrin, M. A. (2005). J. Phys. Chem. B, 109, 15531-15541.
24. Ortmann, F., Bechstedt, F. & Schmidt, W. (2006). Phys. Rev. B, 73, 205101.
25. Otero-de-la-Roza, A. & Johnson, E. R. (2012). J. Chem. Phys. 137, 054103.
26. Pedone, A., Presti, D. & Menziani, M. C. (2012). Chem. Phys. Lett. 541, 12-15.
27. Perdew, J. P., Burke, K. & Ernzerhof, M. (1996). Phys. Rev. Lett. 77, 3865-3868.
28. Perdew, J. P., Ruzsinszky, A., Csonka, G. I., Vydrov, O. A., Scuseria, G. E., Constantin, L. A., Zhou, X. & Burke, K. (2008). Phys. Rev. Lett. 100, 136406.
29. Perdew, J. P. & Wang, Y. (1992). Phys. Rev. B, 45, 13244-13249.
30. Pickard, C. J. & Needs, R. J. (2011). J. Phys. Condens. Matter, 23, 053201.
31. Presti, D., Pedone, A., Menziani, M. C., Civalleri, B. & Maschio, L. (2014). CrystEngComm, 16, 102-109.
32. Reilly, A. M. & Tkatchenko, A. (2013). J. Chem. Phys. 139, 024705-024717.
33. Reilly, A. M. & Tkatchenko, A. (2013). J. Phys. Chem. Lett. 4, 1028-1033.
34. Schatschneider, B., Liang, J., Reilly, A. M., Marom, N., Zhang, G. & Tkatchenko, A. (2013). Phys. Rev. B, 87, 060104.
35. Spek, A. L. (2009). Acta Cryst. D65, 148-155.
36. Thomas, L. H., Craig, G. A., Morrison, C. A., Reilly, A. M. & Wilson, C. C. (2011). Cryst. Growth Des. 11, 2045-2049.
37. Tkatchenko, A., DiStasio, R. A., Car, R. & Scheffler, M. (2012). Phys. Rev. Lett. 108, 236402.
38. Tkatchenko, A. & Scheffler, M. (2009). Phys. Rev. Lett. 102, 073005.
39. Yates, J., Pickard, C. & Mauri, F. (2007). Phys. Rev. B, 76, 024401.
40. Zheng, Z., Zhao, J., Sun, Y. & Zhang, S. (2012). Chem. Phys. Lett. 550, 94-98