Assessment of the performance of MP2 and MP2 variants for the treatment of noncovalent interactions

Journal of Physical Chemistry A

Volumn 116, Issue 16, 2012, Pages 4159-4169

  Riley, Kevin E ^a   Platts, James A ^b   Řezáč, Jan ^a   Hobza, Pavel ^a,c   Hill, J Grant ^d  

^a INSTITUTE OF MATHEMATICS   (Czech Republic)

^b CARDIFF UNIVERSITY   (United Kingdom)

^c PALACKÝ UNIVERSITY   (Czech Republic)

^d UNIVERSITY OF GLASGOW   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING MOTIF; BIOMOLECULAR SYSTEM; COMPUTATIONAL COSTS; INTERACTION ENERGIES; NON-COVALENT INTERACTION; REFERENCE DATA; SCALED VARIANT; SPIN COMPONENTS; TEST SETS;

ERRORS;

BINDING ENERGY;

ARTICLE; QUANTUM THEORY; THERMODYNAMICS;

QUANTUM THEORY; THERMODYNAMICS;

EID: 84860285773     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp211997b     Document Type: Article

References (74)

1. Brammer, L. Chem. Soc. Rev. 2004, 33, 476
2. Hobza, P.; Zahradnik, R. Chem. Rev. 1988, 88, 871
3. Rappe, A. K.; Bernstein, E. R. J. Phys. Chem. A 2000, 104, 6117
4. Riley, K. E.; Hobza, P. WIREs Comput. Mol. Sci. 2011, 1, 3
5. Riley, K. E.; Pitonak, M.; Jurecka, P.; Hobza, P. Chem. Rev. 2010, 110, 5023
6. Zhao, Y.; Truhlar, D. G. Acc. Chem. Res. 2008, 41, 157
7. Grimme, S. J. Comput. Chem. 2004, 25, 1463
8. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104
9. Jurecka, P.; Cerny, J.; Hobza, P.; Salahub, D. R. J. Comput. Chem. 2007, 28, 555
10. Becke, A. D.; Johnson, E. R. J. Chem. Phys. 2005, 122, 154104
11. Elstner, M.; Hobza, P.; Frauenheim, T.; Suhai, S.; Kaxiras, E. J. Chem. Phys. 2001, 114, 5149
12. McNamara, J. P.; Hillier, I. H. Phys. Chem. Chem. Phys. 2007, 9, 2362
13. Rezac, J.; Fanfrlik, J.; Salahub, D. R.; Hobza, P. J. Chem. Theory Comput. 2009, 5, 1749
14. Distasio, R. A.; Head-Gordon, M. Mol. Phys. 2007, 105, 1073
15. Grimme, S. J. Chem. Phys. 2003, 118, 9095
16. Hill, J. G.; Platts, J. A. J. Chem. Theory Comput. 2007, 3, 80
17. Pitonak, M.; Neogrady, P.; Cerny, J.; Grimme, S.; Hobza, P. ChemPhysChem 2009, 10, 282
18. Riley, K. E.; Rezac, J.; Hobza, P. Phys. Chem. Chem. Phys. 2011, 13, 21121
19. Pitonak, M.; Rezac, J.; Hobza, P. Phys. Chem. Chem. Phys. 2010, 12, 9611
20. Takatani, T.; Hohenstein, E. G.; Sherrill, C. D. J. Chem. Phys. 2008, 128, 129901
21. Rezac, J.; Riley, K. E.; Hobza, J. J. Chem. Theory Comput. 2011, 7, 3466
22. Rezac, J.; Riley, K. E.; Hobza, P. J. Chem. Theory Comput. 2011, 7, 2427
23. Riley, K. E.; Hobza, P. J. Phys. Chem. A 2007, 111, 8257
24. Jurecka, P.; Sponer, J.; Cerny, J.; Hobza, P. Phys. Chem. Chem. Phys. 2006, 8, 1985
25. Rezac, J.; Jurecka, P.; Riley, K. E.; Cerny, J.; Valdes, H.; Pluhackova, K.; Berka, K.; Rezac, T.; Pitonak, M.; Vondrasek, J.; Hobza, P. Collect. Czech. Chem. Commun. 2008, 73, 1261
26. Chalasinski, G.; Szczesniak, M. M. Chem. Rev. 1994, 94, 1723
27. Cybulski, S. M.; Lytle, M. L. J. Chem. Phys. 2007, 127, 141102
28. Hampel, C.; Werner, H.-J. J. Chem. Phys. 1996, 104, 6286
29. Pulay, P. Chem. Phys. Lett. 1983, 100, 151
30. Saebø, S.; Pulay, P. Annu. Rev. Phys. Chem. 1993, 44, 213
31. Hill, J. G.; Platts, J. A.; Werner, H.-J. Phys. Chem. Chem. Phys. 2006, 8, 4072
32. Runeberg, N.; Schütz, M.; Werner, H.-J. J. Chem. Phys. 1999, 110, 7210
33. Schütz, M.; Rauhut, G.; Werner, H.-J. J. Phys. Chem. A 1998, 102, 5997
34. Tew, D.; Hättig, C.; Bachorz, R.; Klopper, W. Efficient explicitly correlated coupled-cluster approximations. In Recent Progress in Coupled Cluster Methods: Theory and Applications; Čársky, P.; Paldus, J.; Pittner, J., Eds.; Springer: Berlin, 2010; p 535.
35. Werner, H.-J.; Adler, T. B.; Knizia, G.; Manby, F. R. Efficient explicitly correlated coupled-cluster approximations. In Recent Progress in Coupled Cluster Methods: Theory and Applications; Čársky, P.; Paldus, J.; Pittner, J., Eds.; Springer: Berlin, 2010; p 573.
36. Hill, J. G.; Platts, J. A. Phys. Chem. Chem. Phys. 2008, 10, 2785
37. Hill, J. G.; Platts, J. A. Chem. Phys. Lett. 2009, 479, 279
38. Antony, J.; Grimme, S. J. Phys. Chem. A 2007, 111, 4862
39. Riley, K. E.; Pitonak, M.; Cerny, J.; Hobza, P. J. Chem. Theory Comput. 2010, 6, 66
40. Takatani, T.; Sherrill, C. D. Phys. Chem. Chem. Phys. 2007, 9, 6106
41. Sherrill, C. D.; Takatani, T.; Hohenstein, E. G. J. Phys. Chem. A 2009, 113, 10146
42. Bachorz, R. A.; Bischoff, F. A.; Hofener, S.; Klopper, W.; Ottiger, P.; Leist, R.; Frey, J. A.; Leutwyler, S. Phys. Chem. Chem. Phys. 2008, 10, 2758
43. Werner, H.-J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Schütz, M. MOLPRO, version 2010.1, a package of ab initio programs; see: http://www.molpro.net.
44. Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schütz, M. WIREs Comput. Mol. Sci. 2011, 1, 1
45. Harihara, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213
46. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257
47. Kroon-Batenburg, L. M. J.; van Duijneveldt, F. B. J. Mol. Struct. (THEOCHEM) 1985, 121, 185
48. Weigend, F.; Ahlrichs, R. Phys. Chem. Chem. Phys. 2005, 7, 3297
49. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007
50. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796
51. Halkier, A.; Helgaker, T.; Jorgensen, P.; Klopper, W.; Koch, H.; Olsen, J.; Wilson, A. K. Chem. Phys. Lett. 1998, 286, 243
52. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553
53. Faver, J. C.; Benson, M. L.; He, X. A.; Roberts, B. P.; Wang, B.; Marshall, M. S.; Kennedy, M. R.; Sherrill, C. D.; Merz, K. M. J. Chem. Theory Comput. 2011, 7, 790
54. Granatier, J.; Pitonak, M.; Hobza, J. J. Chem. Theory Comput. 2012, in press.
55. Podeszwa, R.; Patkowski, K.; Szalewicz, K. Phys. Chem. Chem. Phys. 2010, 12, 5974
56. Takatani, T.; Hohenstein, E. G.; Malagoli, M.; Marshall, M. S.; Sherrill, C. D. J. Chem. Phys. 2010, 132, 144104
57. Polly, R.; Werner, H.-J.; Manby, F. R.; Knowles, P. J. Mol. Phys. 2004, 102, 2311
58. Weigend, F. Phys. Chem. Chem. Phys. 2002, 4, 4285
59. Vahtras, O.; Almlöf, J.; Feyereisen, M. Chem. Phys. Lett. 1993, 213, 514
60. Werner, H.-J.; Manby, F. R.; Knowles, P. J. J. Chem. Phys. 2003, 118, 8149
61. Weigend, F.; Köhn, A.; Hättig, C. J. Chem. Phys. 2002, 116, 3175
62. Pipek, J.; Mezey, P. G. J. Chem. Phys. 1989, 90, 4916
63. Boughton, J. W.; Pulay, P. J. Comput. Chem. 1993, 14, 736
64. Werner, H.-J.; Adler, T. B.; Manby, F. R. J. Chem. Phys. 2007, 126, 164102
65. Adler, T. B.; Werner, H.-J.; Manby, F. R. J. Chem. Phys. 2009, 130, 054106
66. Werner, H.-J. J. Chem. Phys. 2008, 129, 101103
67. Marchetti, O.; Werner, H.-J. Phys. Chem. Chem. Phys. 2008, 10, 3400
68. Hill, J. G.; Peterson, K. A.; Knizia, G.; Werner, H.-J. J. Chem. Phys. 2009, 131, 194105
69. Yousaf, K. E.; Peterson, K. A. Chem. Phys. Lett. 2009, 476, 303
70. Valeev, E. F. Chem. Phys. Lett. 2004, 395, 190
71. Knizia, G.; Werner, H.-J. J. Chem. Phys. 2008, 128, 154103
72. Johnson, E. R.; DiLabio, G. A. Chem. Phys. Lett. 2006, 419, 333
73. Rezac, J.; Riley, K. E.; Hobza, J. J. Comput. Chem. 2012, 33, 691
74. Del Bene, J. E. J. Phys. Chem. 1988, 92, 2874