Combining ab initio and density functional theories with semiempirical methods

Journal of Chemical Physics

Volumn 117, Issue 12, 2002, Pages 5617-5631

  Cui, Qiang ^a,b   Guo, Hong ^a   Karplus, Martin ^a,c  

^a HARVARD UNIVERSITY   (United States)

^b UNIVERSITY OF WISCONSIN MADISON   (United States)

^c UNIVERSITÉ LOUIS PASTEUR   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; CHARGE TRANSFER; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; NUMERICAL ANALYSIS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORIES; MOLECULAR MECHANICAL METHODS; SEMIEMPIRICAL METHODS;

QUANTUM THEORY;

EID: 0037159079     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1501134     Document Type: Article

References (85)

1. (a) A. Warshel and M. Karplus, J. Am. Chem. Soc. 94, 5612 (1972)
2. (b) M. J. Field, P. A. Bash, and M. Karplus, J. Comput. Chem. 11, 700 (1990)
3. (c) J. Gao, in Reviews in Computational Chemistry, edited by K. B. Lipkowitza and D. B. Boyd (VCH, New York, 1995), Vol. 7, p. 119
4. (d) U. C. Sighn and P. A. Kollman, J. Comput. Chem. 7, 718 (1996)
5. (e) D. Bakowies and W. Thiel, J. Phys. Chem. 100, 10580 (1996).
6. F. Maseras and K. Morokuma, J. Comput. Chem. 16, 1170 (1995)
7. T. Matsubara, F. Maseras, N. Koga, and K. Morokuma, J. Phys. Chem. 100, 2573 (1996).
8. P. A. Bash, M. J. Field, R. C. Davenport, G. A. Petsko, D. Ringe, and M. Karplus, Biochemistry 30, 5826 (1991)
9. P. A. Bash, M. J. Field, and M. Karplus, J. Am. Chem. Soc. 109, 8092 (1987)
10. J. Gao, Acc. Chem. Res. 29, 298 (1996)
11. M. A. Thompson and G. K. Schenter, J. Phys. Chem. 99, 6374 (1995)
12. R. D. Froese, S. Humbel, M. Svensson, and K. Morokuma, J. Phys. Chem. A 101, 227 (1997)
13. S. Humbel, S. Sieber, and K. Morokuma, J. Chem. Phys. 105, 1959 (1996).
14. V. Gogonea, D. Suarez, A. Van der Vaart, and K. M. Merz, Jr., Curr. Opin. Struct. Biol. 11, 217 (2001).
15. E. V. Stefanovich and T. N. Truong, J. Phys. Chem. B 102, 3018 (1998).
16. Q. Cui and M. Karplus, J. Chem. Phys. 112, 1133 (2000).
17. Q. Cui, M. Karplus, J. Phys. Chem. B 104, 3721 (2000).
18. Y. Zhang, T. Lee, and W. Yang, J. Chem. Phys. 110, 46 (1999)
19. J. Gao, P. Amara, C. Alhambra, and M. Field, J. Phys. Chem. A 102, 4714 (1998)
20. S. Antonczak, G. Monard, M. F. Ruiz-Lopez, and J.-L. Rivail, J. Am. Chem. Soc. 120, 8825 (1998).
21. N. Reuter, A. Dejaegere, B. Maigret, and M. Karplus, J. Phys. Chem. A 104, 1720 (2000).
22. H. Guo and D. R. Salahub, Angew. Chem. Int. Ed. Engl. 37, 2985 (1998).
23. J. Gao, J. Comput. Chem. 18, 1062 (1997)
24. J. Gao and K. Byun, Theor. Chem. Acc. 96, 151 (1997).
25. M. A. Thompson, J. Phys. Chem. 100, 14492 (1996).
26. D. York and W. Yang, J. Chem. Phys. 104, 159 (1996).
27. S. W. Rick et al., J. Chem. Phys. 101, 6141 (1994)
28. S. W. Rick et al., J. Chem. Phys. 108, 4739 (1998)
29. H. A. Stern, et al., ibid. 115, 2237 (2001).
30. H. A. Stern, G. A. Kaminski, J. L. Bans, R. H. Zhou, B. J. Berne, and R. A. Friesner, J. Phys. Chem. B 103, 4730 (1999).
31. M. J. Field, Mol. Phys. 91, 835 (1997).
32. P. N. Day, J. H. Jensen, M. S. Gordon, S. P. Webb, W. J. Stevens, M. Krauss, D. R. Garmer, H. Basch, and D. Cohen, J. Chem. Phys. 105, 1968 (1996).
33. J. H. Jensen and M. S. Gordon, J. Chem. Phys. 108, 4772 (1998)
34. J. H. Jensen and M. S. Gordon, Mol. Phys. 89, 1313 (1996).
35. J. H. Jensen, J. Chem. Phys. 114, 8775 (2001).
36. J. H. Jensen, P. N. Day, M. S. Gordon, H. Basch, D. Cohen, D. R. Garmer, M. Krauss, and W. J. Stevens, in Modeling the Hydrogen Bond, edited by D. A. Smith, ACS Symposium Series 569 (American Chemical Society, Washington, DC, 1994), Chap. 9.
37. S. E. Worthington, A. E. Roitberg, and M. Krauss, J. Phys. Chem. B 105, 7087 (2001).
38. R. M. Minikis, V. Kairys, and J. H. Jensen, J. Phys. Chem. A 105, 3829 (2001).
39. M. Krauss and B. D. Wladkowski, Int. J. Quantum Chem. 69, 11 (1998).
40. M. Svensson, S. Humbel, R. D. Froese, T. Matsubara, S. Sieber, and K. Morokuma, J. Phys. Chem. 100, 19357 (1997).
41. T. Vreven and K. Morokuma, J. Comput. Chem. 21, 1419 (2000).
42. N. Govind, Y. A. Wang, and E. A. Carter, J. Chem. Phys. 110, 7677 (1999).
43. V. Gogonea, L. M. Westerhoff, and K. M. Merz, Jr., J. Chem. Phys. 113, 5604 (2000).
44. W. Yang, Phys. Rev. Lett. 66, 1438 (1991).
45. Y. Mo and S. D. Peyerimhoff, J. Chem. Phys. 109, 1687 (1998).
46. Y. Mo and J. Gao, J. Phys. Chem. A 104, 3012 (2000).
47. Y. Mo, J. Gao, and S. D. Peyerimhoff, J. Chem. Phys. 112, 5530 (2000)
48. Y. Mo and J. Gao, J. Phys. Chem. 105, 6530 (2001).
49. Y. Mo and J. Gao, J. Comput. Chem. 21, 1458 (2000).
50. M. J. S. Dewer and W. Thiel, J. Am. Chem. Soc. 99, 4899 (1977).
51. T. A. Wesolowski, J. Chem. Phys. 106, 8516 (1997).
52. W. Yang and R. Parr, Density Function Theory for Atoms and Molecules (Oxford University Press, New York, 1989).
53. M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B 58, 7260 (1998)
54. D. Porezag, T. Frauenheim, T. Köhler, G. Seifer, and R. Kaschner, ibid. 51, 12947 (1995).
55. A. Szabo and N. Ostlund, Modern Electronic Structure Theory (Dover, New York, 1998).
56. B. J. Dunlap, J. W. Connolly, and J. R. Sabin, J. Chem. Phys. 71, 3396 (1979)
57. A. St-Amant and D. R. Salahub, Chem. Phys. Lett. 169, 387 (1990).
58. R. T. Gallant and A. St-Amant, Chem. Phys. Lett. 256, 569 (1996)
59. S. K. Goh, R. T. Gallant, and A. St-Amant, Int. J. Quantum Chem. 69, 405 (1998).
60. N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem. 70, 560 (1992).
61. A. E. Reed, L. A. Curtiss, and F. A. Weinhold, Chem. Rev. 88, 899 (1988).
62. J. Gao, J. Phys. Chem. B 101, 657 (1997)
63. J. Gao, J. Chem. Phys. 109, 2346 (1998).
64. DeFT, A. St-Amant, University of Ottawa, Canada.
65. Q. Cui, M. Elstner, E. Kaxiras, T. Frauenheim, and M. Karplus, J. Phys. Chem. B 105, 569 (2001).
66. P. A. Bash, L. L. Ho, A. D. MacKerell, D. Levine, and P. Hallstrom, Proc. Natl. Acad. Sci. U.S.A. 93, 3698 (1996).
67. D. Das, B. R. Brooks, and E. M. Billings (unpublished).
68. J. R. Knowles, Nature (London) 350, 121 (1991).
69. Q. Cui and M. Karplus, J. Am. Chem. Soc. 123, 2284 (2001)
70. Q. Cui and M. Karplus, J. Am. Chem. Soc. 124, 3093 (2002)
71. Q. Cui and M. Karplus, J. Phys. Chem. B 106, 1768 (2002).
72. A. D. Becke, Phys. Rev. A 38, 3098 (1988)
73. J. P. Perdew and Y. Wang, Phys. Rev. B 22, 8800 (1986).
74. P. Lyne, M. Hodoscek, and M. Karplus, J. Phys. Chem. A 103, 3462 (1998).
75. R. Ditchfield, W. J. Hehre, and J. A. Pople, J. Chem. Phys. 54, 724 (1971)
76. W. J. Hehre, R. Ditchfield, and J. A. Pople, ibid. 56, 2257 (1972)
77. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973).
78. C. M. Smith and G. G. Hall, Theor. Chim. Acta 69, 63 (1986)
79. C. M. Smith and G. G. Hall, Theor. Chim. Acta 69, 71 (1986)
80. K. Strasburger, Comput. Chem. (Oxford) 22, 7 (1998)
81. W. Sokalski and R. A. Poirier, Chem. Phys. Lett. 98, 86 (1983).
82. A. Mackerell et al., J. Phys. Chem. B 102, 3586 (1998).
83. H. Guo and M. Karplus, J. Phys. Chem. 96, 7273 (1992)
84. H. Guo, N. Gresh, B. P. Roques, and D. R. Salahub, J. Phys. Chem. B 104, 9746 (2000).
85. L. Luo, K. L. Taylor, H. Xiang, Y. Wei, W. Zhang, and D. Dunaway-Mariano, Biochemistry 40, 15684 (2001).