Geometry optimization with QM/MM methods II: Explicit quadratic coupling

Molecular Physics

Volumn 104, Issue 5-7, 2006, Pages 701-714

  Vreven, T ^a   Frisch, M J ^a   Kudin, K N ^b   Schlegel, H B ^c   Morokuma, K ^d  

^a GAUSSIAN INC   (United States)

^b PRINCETON UNIVERSITY   (United States)

^c WAYNE STATE UNIVERSITY   (United States)

^d EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33746382178     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970500417846     Document Type: Article

References (83)

1. Schlegel, HB. 2003. J. Comput. Chem., 24:1514
2. Zhang, YK, Liu, HY, and Yang, WT. 2000. J. Chem. Phys., 112:3483
3. Murphy, RB, Philipp, DM, and Friesner, RA. 2000. J. Comput. Chem., 21:1442
4. Maseras, F, and Morokuma, K. 1995. J. Comput. Chem., 16:1170
5. Hayashi, S, and Ohmine, I. 2000. J. Phys. Chem., 104:10678
6. Billeter, SR, Turner, AJ, and Thiel, W. 2000. Phys. Chem. Chem. Phys., 2:2177
7. Hall, RJ, Hindle, SA, Burton, NA, and Hillier, IH. 2000. J. Comput. Chem., 21:1433
8. Turner, AJ, Moliner, V, and Williams, IH. 1999. Phys. Chem. Chem. Phys., 1:1323
9. Frisch, MJ, Trucks, GW, Schlegel, HB, Scuseria, GE, Robb, MA, Cheeseman, JR, Montgomery, JA, Jr., Vreven, T, Kudin, KN, Burant, JC, Millam, JM, Iyengar, SS, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, GA, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, JE, Hratchian, HP, Cross, JB, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, RE, Yazyev, O, Austin, AJ, Cammi, R, Pomelli, C, Ochterski, JW, Ayala, PY, Morokuma, K, Voth, GA, Salvador, P, Dannenberg, JJ, Zakrzewski, VG, Dapprich, S, Daniels, AD, Strain, MC, Farkas, O, Malick, DK, Rabuck, AD, Raghavachari, K, Foresman, JB, Ortiz, JV, Cui, Q, Baboul, AG, Clifford, S, Cioslowski, J, Stefanov, BB, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, RL, Fox, DJ, Keith, T, Al-Laham, MA, Peng, CY, Nanayakkara, A, Challacombe, M, Gill, PMW, Johnson, B, Chen, W, Wong, MW, Gonzalez, C, and Pople, JA. 2004. Gaussian, Revision C.01, Wallingford, CT:Gaussian Inc.
10. Singh, UC, and Kollman, PA. 1986. J. Comput. Chem., 7:718
11. Field, MJ, Bash, PA, and Karplus, M. 1990. J. Comput. Chem., 11:700
12. Warshel, A, and Levitt, M. 1976. J. Mol. Biol., 103:227
13. Humbel, S, Sieber, S, and Morokuma, K. 1996. J. Chem. Phys., 105:1959
14. Svensson, M, Humbel, S, Froese, RDJ, Matsubara, T, Sieber, S, and Morokuma, K. 1996. J. Phys. Chem., 100:19357
15. Dapprich, S, Komáromi, I, Byun, KS, Morokuma, K, and Frisch, MJ. 1999. J. Mol. Struct. (Theochem), 461–462:1
16. Vreven, T, and Morokuma, K. 2000. J. Comput. Chem., 21:1419
17. Vreven, T, Mennucci, B, da Silva, CO, Morokuma, K, and Tomasi, J. 2001. J. Chem. Phys., 115:62
18. Vreven, T, and Morokuma, K. 2003. Theor. Chem. Acc., 109:125
19. Vreven, T, Morokuma, K, Farkas, Ö, Schlegel, HB, and Frisch, MJ. 2003. J. Comput. Chem., 24:760
20. Kerdcharoen, T, and Morokuma, K. 2002. Chem. Phys. Lett., 355:257
21. Derat, E, Bouquant, J, and Humbel, S. 2003. J. Mol. Struct. (Theochem), 632:61
22. Rega, N, Iyengar, SS, Voth, GA, Schlegel, HB, Vreven, T, and Frisch, MJ. 2004. J. Phys. Chem., 108:4210
23. Vreven, T, Komáromi, I, Dapprich, S, Byun, KS, Montgomery, JA, Jr, Morokuma, K, and Frisch, MJ. in preparation
24. Karadakov, PB, and Morokuma, K. 2000. Chem. Phys. Lett., 317:589
25. Kruger, T, and Sax, AF. 2001. J. Comput. Chem., 23:371
26. Hopkins, BW, and Tschumper, GS. 2003. J. Comput. Chem., 24:1563
27. Warshel, A. 2003. Annu. Rev. Biophys. Biomol. Struct., 32:425
28. Ujaque, G, and Maseras, F. 2004. Struct. Bonding., 112:117
29. Gao, J. 1996. Reviews in Computational Chemistry, Edited by:Lipkowitz, K, and Boyd, D. Vol. 7, 119New York:VCH Publishers.
30. Froese, RDJ, and Morokuma, K. 1998. Encyclopedia of Computational Chemistry, Edited by:Schleyer, P, Allinger, N, Kollman, P, Clark, T, Schaefer, H, III, Gasteiger, J, and Schreiner, P. Vol. 2, 1244Chichester:Wiley.
31. Gao, J. 1998. Encyclopedia of Computational Chemistry, Edited by:Schleyer, P, Allinger, N, Kollman, P, Clark, T, Schaefer, H, III, Gasteiger, J, and Schreiner, P. Vol. 2, 1257Chichester:Wiley.
32. Merz, KM, and Stanton, RV. 1998. Encyclopedia of Computational Chemistry, Edited by:Schleyer, P, Allinger, N, Kollman, P, Clark, T, Schaefer, H, III, Gasteiger, J, and Schreiner, P. Vol. 4, 2330Chichester:Wiley.
33. Ruiz-López, MF, and Rivail, JL. 1998. Encyclopedia of Computational Chemistry, Edited by:Schleyer, P, Allinger, N, Kollman, P, Clark, T, Schaefer, H, III, Gasteiger, J, and Schreiner, P. Vol. 1, Chichester:Wiley.
34. Tomasi, J, and Pomelli, CS. 1998. Encyclopedia of Computational Chemistry, Edited by:Schleyer, P, Allinger, N, Kollman, P, Clark, T, Schaefer, H, III, Gasteiger, J, and Schreiner, P. Vol. 4, 2343Chichester:Wiley.
35. Thery, V, Rinaldi, D, Rivail, JL, Maigret, B, and Ferenczy, GG. 1994. J. Comput. Chem., 15:269
36. Gao, J, Amara, P, Alhambra, C, and Field, MJ. 1998. J. Phys. Chem. A, 102:4714
37. Reuter, N, Dejaegere, A, Maigret, B, and Karplus, M. 2000. J. Phys. Chem. A, 104:1720
38. Nicoll, RM, Hindle, SA, MacKenzie, G, Hillier, IH, and Burton, NA. 2000. Theor. Chem. Acc., 106:105
39. Koga, N, and Morokuma, K. 1990. Chem. Phys. Lett., 172:243
40. Antes, I, and Thiel, W. 1999. J. Phys. Chem. A, 103:9290
41. DiLabio, GA, Hurley, MM, and Christiansen, PA. 2002. J. Chem. Phys., 116:9578
42. Zhang, YK, Lee, TS, and Yang, WT. 1999. J. Chem. Phys., 110:46
43. Bakowies, D, and Thiel, W. 1996. J. Phys. Chem., 100:10580
44. Banerjee, A, Adams, N, Simons, J, and Shepard, R. 1985. J. Phys. Chem., 89:52
45. Fischer, TH, and Almlof, J. 1992. J. Phys. Chem., 96
46. Biegler, LT, Nocedal, J, and Schmid, C. 1995. SIAM J. Optim., 5:314
47. Byrd, RH, Lu, PH, Nocedal, J, and Zhu, CY. 1995. SIAM J. Sci. Comput., 16:1190
48. Byrd, RH, Nocedal, J, and Schnable, RB. 1994. Math. Program., 63:129
49. Liu, DC, and Nocedal, J. 1989. Math. Program., 45:503
50. Morales, JL, and Nocedal, J. 2000. SIAM J. Optim., 10:1079
51. Nocedal, J. 1980. Math. Program., 35:773
52. Fletcher, R. 1995. SIAM J. Optim., 5:192
53. Prat-Resina, X, Garcia-Viloca, M, Monard, G, Gonzalez-Lafont, A, Lluch, JM, Bofill, JM, and Anglada, JM. 2002. Theor. Chem. Acc., 107:147
54. Anglada, JM, Besalu, E, Bofill, JM, and Rubio, J. 1999. J. Mater. Chem., 25:85
55. Farkas, O, and Schlegel, HB. 1998. J. Chem. Phys., 109:7100
56. Pulay, P, Fogarasi, G, Pang, F, and Boggs, JE. 1979. J. Am. Chem. Soc., 101:2550
57. Pulay, P, and Fogarasi, G. 1992. J. Chem. Phys., 96:2856
58. Fogarasi, G, Zhou, XF, Taylor, PW, and Pulay, P. 1992. J. Am. Chem. Soc., 114:8191
59. Peng, CY, Ayala, PY, Schlegel, HB, and Frisch, MJ. 1996. J. Comput. Chem., 17:49
60. Baker, J, Kessi, A, and Delley, B. 1996. J. Chem. Phys., 105:192
61. von Arnim, M, and Ahlrichs, R. 1999. J. Chem. Phys., 111:9183
62. Kudin, KN, Scuseria, GE, and Schlegel, HB. 2001. J. Chem. Phys., 114:2919
63. Wilson, EB, Decius, JC, and Cross, PC. 1955. Molecular Vibrations, New York:McGraw-Hill.
64. Farkas, O, and Schlegel, HB. 2002. Phys. Chem. Chem. Phys., 4:11
65. Farkas, O, and Schlegel, HB. 1999. J. Chem. Phys., 111:10806
66. Paizs, B, Baker, J, Suhai, S, and Pulay, P. 2000. J. Chem. Phys., 113:6566
67. Paizs, B, Fogarasi, G, and Pulay, P. 1998. J. Chem. Phys., 109:6571
68. Nemeth, K, Coulaud, O, Monard, G, and Angyan, JG. 2001. J. Chem. Phys., 114:9747
69. Nemeth, K, Coulaud, O, Monard, G, and Angyan, JG. 2000. J. Chem. Phys., 113:5598
70. Baker, J, Kinghorn, D, and Pulay, P. 1999. J. Chem. Phys., 110:4986
71. Davidson, ER. 1975. J. Computat. Phys., 17:87
72. Schlegel, HB. 1982. J. Comput. Chem., 3:214
73. Kudin, KN, and Scuseria, GE. 1998. Chem. Phys. Lett., 283:61
74. Strain, MC, Scuseria, GE, and Frisch, MJ. 1996. Science, 271:51
75. Greengard, L. 1988. The Rapid Evaluation of Potential Fields in Particle Systems, Cambridge, MA:MIT Press.
76. Greengard, L, and Rokhlin, V. 1987. J. Computat. Phys., 73:325
77. Cornell, WD, Cieplak, P, Bayly, CI, Gould, IR, Merz, KM, Ferguson, DM, Spellmeyer, DC, Fox, T, Caldwell, JW, and Kollman, PA. 1995. J. Am. Chem. Soc., 117:5179
78. Luecke, H, Schobert, B, Richter, HT, Cartailler, JP, and Lanyi, JK. 1999. J. Mol. Biol., 291:899
79. Pulay, P. 1982. J. Comput. Chem., 3:5043
80. Lanczos, C. 1952. J. Res. Nat. Bur. Standards, 49:556
81. Baker, J. 1986. J. Comput. Chem., 7:385
82. Halgren, TA. 1996. J. Comput. Chem., 17:490
83. Aped, A, and Allinger, NL. 1992. J. Am. Chem. Soc., 114:1