Assessment of orbital-optimized third-order Møller-Plesset perturbation theory and its spin-component and spin-opposite scaled variants for thermochemistry and kinetics

Journal of Chemical Theory and Computation

Volumn 9, Issue 3, 2013, Pages 1452-1460

  Soydaş, Emine ^a   Bozkaya, Uǧur ^a  

^a ATATÜRK UNIVERSITY   (Turkey)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84874868604     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct301078q     Document Type: Article

References (57)

1. Purvis, G. D.; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910-1918
2. Scuseria, G. E.; Schaefer, H. F. Chem. Phys. Lett. 1987, 142, 354-358
3. Rendell, A. P. L.; Backsay, G. B.; Hush, N. S.; Handy, N. C. J. Chem. Phys. 1987, 87, 5976-5986
4. Handy, N. C.; Schaefer, H. F. J. Chem. Phys. 1984, 81, 5031-5033
5. Sherrill, C. D.; Krylov, A. I.; Byrd, E. F. C.; Head-Gordon, M. J. Chem. Phys. 1998, 109, 4171-4181
6. Head-Gordon, M.; Pople, J. A. J. Phys. Chem. 1988, 92, 3063-3069
7. Lochan, R. C.; Head-Gordon, M. J. Chem. Phys. 2007, 126, 164101
8. Neese, F.; Schwabe, T.; Kossmann, S.; Schirmer, B.; Grimme, S. J. Chem. Theory Comput. 2009, 5, 3060-3073
9. Bozkaya, U.; Turney, J. M.; Yamaguchi, Y.; Schaefer, H. F.; Sherrill, C. D. J. Chem. Phys. 2011, 135, 104103
10. Grimme, S. J. Chem. Phys. 2003, 118, 9095-9102
11. Grimme, S. J. Comput. Chem. 2003, 24, 1529-1537
12. Gerenkamp, M.; Grimme, S. Chem. Phys. Lett. 2004, 392, 229-235
13. Grimme, S. WIREs Comput. Mol. Sci. 2012, 2, 886-906
14. Jung, Y.; Lochan, R. C.; Dutoi, A. D.; Head-Gordon, M. J. Chem. Phys. 2004, 121, 9793-9802
15. Bozkaya, U. J. Chem. Phys. 2011, 135, 224103
16. Bozkaya, U.; Schaefer, H. F. J. Chem. Phys. 2012, 136, 204114
17. Krylov, A. I.; Sherrill, C. D.; Byrd, E. F. C.; Head-Gordon, M. J. Chem. Phys. 1998, 109, 10669-10678
18. Krylov, A. I.; Sherrill, C. D.; Head-Gordon, M. J. Chem. Phys. 2000, 113, 6509-6527
19. Gwaltney, S. R.; Sherrill, C. D.; Head-Gordon, M.; Krylov, A. I. J. Chem. Phys. 2000, 113, 3548-3560
20. Pedersen, T. B.; Koch, H.; Hättig, C. J. Chem. Phys. 1999, 110, 8318-8327
21. Pedersen, T. B.; Fernández, B.; Koch, H. J. Chem. Phys. 2001, 114, 6983-6992
22. Helgaker, T.; Jørgensen, P.; Olsen, J. Molecular Electronic Structure Theory, 1 st ed.; John Wiley & Sons: New York, 2000; pp 86-89.
23. Stanton, J. F.; Gauss, J.; Bartlett, R. J. J. Chem. Phys. 1992, 97, 5554-5559
24. Davidson, E. R.; Borden, W. T. J. Chem. Phys. 1983, 87, 4783-4790
25. Allen, W. D.; Horner, D. A.; DeKock, R. L.; Remington, R. B.; Schaefer, H. F. Chem. Phys. 1989, 133, 11-45
26. Grev, R. S.; Alberts, I. L.; Schaefer, H. F. J. Am. Chem. Soc. 1990, 94, 3379-3381
27. Xie, Y.; Allen, W. D.; Yamaguchi, Y.; Schaefer, H. F. J. Chem. Phys. 1996, 104, 7615-7623
28. Crawford, T. D.; Stanton, J. F.; Allen, W. D.; Schaefer, H. F. J. Chem. Phys. 1997, 107, 10626-10632
29. Ayala, P. Y.; Schlegel, H. B. J. Chem. Phys. 1998, 108, 7560-7567
30. Russ, N. J.; Crawford, T. D.; Tschumper, G. S. J. Chem. Phys. 2004, 120, 7298-7306
31. Mintz, B.; Crawford, T. D. Phys. Chem. Chem. Phys. 2010, 120, 15459-15467
32. Kurlancheek, W.; Head-Gordon, M. Mol. Phys. 2009, 107, 1223-1232
33. Turney, J. M.; Simmonett, A. C.; Parrish, R. M.; Hohenstein, E. G.; Evangelista, F.; Fermann, J. T.; Mintz, B. J.; Burns, L. A.; Wilke, J. J.; Abrams, M. L.; Russ, N. J.; Leininger, M. L.; Janssen, C. L.; Seidl, E. T.; Allen, W. D.; Schaefer, H. F.; King, R. A.; Valeev, E. F.; Sherrill, C. D.;; Crawford, T. D. Psi4: An open-source ab initio electronic structure program. WIREs Comput. Mol. Sci. 2011, DOI: 10.1002/wcms.93.
34. Stanton, J. F.; Gauss, J.; Watts, J. D.; Bartlett, R. J. J. Chem. Phys. 1991, 94, 4334-4345
35. Crawford, T. D.; Schaefer, H. F. Rev. Comp. Chem. 2000, 14, 33-136
36. Shavitt, I.; Bartlett, R. J. Many-Body Methods in Chemistry and Physics, 1 st ed.; Cambridge Press: New York, 2009; pp 54-89.
37. Harris, F. E.; Monkhorst, H. J.; Freeman, D. L. Algebraic and Diagrammatic Methods in Many-Fermion Theory, 1 st ed.; Oxford Press: New York, 1992; pp 88-118.
38. Dalgaard, E.; Jørgensen, P. J. Chem. Phys. 1978, 69, 3833-3844
39. Shepard, R. Adv. Chem. Phys. 1987, 69, 63-200
40. Shepard, R. In Modern Electronic Structure Theory Part I, 1 st ed.; Yarkony, D. R., Ed.; World Scientific Publishing Company: London, 1995; Advanced Series in Physical Chemistry Vol. 2, pp 345-458.
41. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
42. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
43. Bozkaya, U.; Özkan, I. J. Org. Chem. 2012, 77, 2337-2344
44. Bozkaya, U.; Özkan, I. J. Phys. Chem. A 2012, 116, 2309-2321
45. Bozkaya, U.; Özkan, I. J. Phys. Chem. A 2012, 116, 3274-3281
46. Bozkaya, U.; Özkan, I. J. Org. Chem. 2012, 77, 5714-5723
47. Bozkaya, U.; Özkan, I. Phys. Chem. Chem. Phys. 2012, 14, 14282-14292
48. Hariharan, P. C.; Pople, J. A. Theor. Chem. Acc. 1973, 28, 213-222
49. McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639-5648
50. Raghavachari, K.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654
51. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007-1023
52. Woon, D. E.; Dunning, T. H. J. Chem. Phys. 1995, 103, 4572-4585
53. Cremer, D. In Encyclopedia of Computational Chemistry; Schleyer, P. V. R., Ed.; John Wiley & Sons: Chichester, U.K., 1998; Vol. 3, pp 1706-1735.
54. Zhao, Y.; González-García, N.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 2012-2018
55. Salter, E. A.; Sekino, H.; Bartlett, R. J. J. Chem. Phys. 1987, 87, 502-509
56. Wodrich, M. D.; McKee, W. C.; Schleyer, P. V. R. J. Org. Chem. 2011, 76, 2439-2447
57. Zipse, H. Top. Curr. Chem. 2006, 263, 163-189