Direct reaction field force field: A consistent way to connect and combine quantum-chemical and classical descriptions of molecules

International Journal of Quantum Chemistry

Volumn 60, Issue 6, 1996, Pages 1111-1132

  Van Duijnen, Piet Th ^a   De Vries, Alex H ^a,b  

^a UNIVERSITY OF GRONINGEN   (Netherlands)

^b DARESBURY LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84961976544     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1996)60:6<1111::AID-QUA2>3.0.CO;2-2     Document Type: Article

References (113)

1. B. T. Thole and P. Th. van Duijnen, Theor. Chim. Acta 55, 307 (1980).
2. J. P. Dijkman and P. Th. van Duijnen, Int. J. Quantum Chem., Quantum Biol. Symp. 18, 49 (1991).
3. B. T. Thole and P. Th. van Duijnen, Chem. Phys. 71, 211 (1982).
4. P. Th. van Duijnen, M. Dupuis, and B. T. Thole, IBM DSD KGN-38, May 18, 1986.
5. J. A. C. Rullmann and P. Th. van Duijnen, Mol. Phys. 61, 293 (1988).
6. J. A. C. Rullmann and P. Th. van Duijnen, Mol. Phys. 63, 451 (1988).
7. P. Th. van Duijnen, A. H. Juffer, and J. P. Dijkman, J. Mol. Struct. (Theochem) 260, 195 (1992).
8. A. H. de Vries, P. Th. van Duijnen, and A. H. Juffer, Int. J. Quantum Chem., Quantum Chem. Symp. 27, 451 (1993).
9. A. H. de Vries, P. Th. van Duijnen, A. H. Juffer, J. A. C. Rullmann, J. P. Dijkman, H. Merenga, and B. T. Thole, J. Comp. Chem. 16, 37 (1995).
10. P. Claveríe, in Intermolecular Interactions: From Diatomics to Biopolymers, B. Pullman, Ed. (Wiley, Chichester, 1978), Chap. 69.
11. A. van der Avoird, P. E. S. Wormer, F. Mulder, and R. M. Berns, in Topics in Current Chemistry, F. L. Boschke, Ed. (Springer Verlag, Berlin, 1980), Chap. 1.
12. R. McWeeny, Methods of Molecular Quantum Mechanics (Academic Press, London, 1989), Chap. 14.
13. B. T. Thole and P. Th. van Duijnen, Theor. Chim. Acta 63, 209 (1983).
14. B. T. Thole, Chem. Phys. 59, 341 (1981).
15. G. Chalasinski and M. M. Szszesniak, Chem. Rev. 94, 1723 (1994).
16. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
17. F. B. van Duijneveldt, J. G. C. M. van Duijneveldt-van de Rijdt, and J. H. van Lenthe, Chem. Rev. 94, 1873 (1994).
18. R. J. Vos, R. Hendriks, and F. B. van Duijneveldt, J. Comp. Chem. 11, 1 (1990).
19. K. Ohta, Y. Yoshioka, K. Morokuma, and K. Kitaura, Chem. Phys. Lett. 101, 12 (1983).
20. V. Luaña and L. Pueyo, Phys. Rev. B 39, 11093 (1989).
21. R. Colle and O. Salvetti, Theor. Chim. Acta 80, 63 (1991).
22. L. Seijo and Z. Barandarian, J. Chem. Phys. 94, 8158 (1991).
23. M. von Arnim and S. D. Peyerimhoff, Theor. Chim. Acta 87, 41 (1993).
24. B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. J. Swaminathan, and M. Karplus, J. Comp. Chem. 4, 187 (1983).
25. J. G. Ángyán and G. Jansen, Chem. Phys. Lett. 175, 313 (1990).
26. J. C. Slater and J. G. Kirkwood, Phys. Rev. 37, 682 (1931).
27. E. Clementi and P. Habitz, J. Phys. Chem. 87, 2815 (1983).
28. A. Wallqvist, P. Ahlström, and G. Karlström, J. Phys. Chem. 94, 1649 (1990).
29. C. Millot and A. J. Stone, Mol. Phys. 77, 439 (1992).
30. J. R. Reimers, J. O. Watts, and M. L. Klein, Chem. Phys. 64, 95 (1982).
31. I. Ruff and D. J. Diestler, J. Chem. Phys. 93, 2032 (1990).
32. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren and J. Hermans, in Intermolecular Forces; Proceedings of the 14th Jerusalem Symposium on Quantum Chemistry and Biochemistry, B. Pullman, Ed. (Reidel, Dordrecht, 1981), Chap. 331.
33. W. L. Jorgensen, J. Chandraskhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
34. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
35. M. Sprik and M. L. Klein, J. Chem. Phys. 89, 7556 (1988).
36. P. Cieplak, P. Kollman, and T. Lybrand, J. Chem. Phys. 92, 6755 (1990).
37. G. Corongiu, Int. J. Quantum Chem. 42, 1209 (1992).
38. B. Jeziorski and M. van Hemert, Mol. Phys. 31, 713 (1976).
39. K. Szalewicz, S. J. Cole, W. Kolos, and R. J. Bartlett, J. Phys. Chem. 89, 3662 (1988).
40. J. G. C. M. van Duijneveldt-van de Rijdt and F. B. van Duijneveldt, J. Chem. Phys. 97, 5019 (1992).
41. S. Scheiner, Ann. Rev. Phys. Chem. 45, 23 (1994).
42. T. H. Dunning Jr. and P. J. Hay, in Methods of Electronic Structure Theory, H. F. Schaefer III, Ed. (1977), Chap. 1.
43. L. A. Curtiss and M. Blander, Chem. Rev. 88, 827 (1988).
44. M. C. van Hemert and C. E. Blom, Mol. Phys. 43, 229 (1981).
45. J. Verhoeven and A. Dymanus, J. Chem. Phys. 52, 3222 (1970).
46. G. H. F. Diercksen and A. J. Sadlej, J. Chem. Phys. 75, 1253 (1981).
47. T. R. Dyke and J. S. Muenter, J. Chem. Phys. 59, 3125 (1973).
48. C. E. Dykstra, S.-Y. Liu, and D. J. Malik, in Advances in Chemical Physics, I. Prigogine and S. A. Rice, Eds. (Wiley, New York, 1989), Chap. 37.
49. M. Urban and A. J. Sadlej, Theor. Chim. Acta 78, 189 (1990).
50. W. Liptay, in Excited States, E. C. Lim, Ed. (Academic Press, New York, 1974), Chap. 129.
51. A. van der Avoird, P. E. S. Wormer, and R. Moszynski, Chem. Rev. 94, 1931 (1994).
52. C. A. Hunter and J. K. M. Saunders, J. Am. Chem. Soc. 112, 5525 (1990).
53. C. A. Hunter, J. Singh, and J. M. Thornton, J. Mol. Biol. 218, 837 (1991).
54. P. Hobza, H. L. Selzle, and E. W. Schlag, J. Am. Chem. Soc. 116, 3500 (1994).
55. B. R. Veenstra, H. T. Jonkman, and J. Kommandeur, J. Phys. Chem. 98, 3538 (1994).
56. B. Ernstberger, H. Krause, A. Kiermeier, and H. J. Neusser, J. Chem. Phys. 92, 5285 (1990).
57. H. Krause, B. Ernstberger, and H. J. Neusser, Chem. Phys. Lett. 184, 411 (1991).
58. H. J. Neusser and H. Krause, Chem. Rev. 94, 1829 (1994).
59. P. Hobza, H. L. Selzle, and E. W. Schlag, Chem. Rev. 94, 1767 (1994).
60. G. Karlström, P. Linse, A. Wallqvist, and B. Jönsson, J. Am. Chem. Soc. 105, 3777 (1983).
61. B. W. van de Waal, Chem. Phys. Lett. 123, 69 (1986).
62. N. L. Allinger and J.-H. Lii, J. Comp. Chem. 8, 1146 (1987).
63. W. L. Jorgensen and D. L. Severance, J. Am. Chem. Soc. 112, 4768 (1990).
64. E. Arunan and H. S. Gutowsky, J. Chem. Phys. 98, 4294 (1993).
65. V. A. Venturo and P. M. Felker, J. Chem. Phys. 99, 748 (1993).
66. M. R. Battaglia, A. D. Buckingham, and J. H. Williams, Chem. Phys. Lett. 78, 421 (1981).
67. CRC Handbook of Chemistry and Physics (CRC Press, Boca Raton, FL, 1983-1984).
68. A. D. Buckingham, in Intermolecular Interactions: From Diatomics to Biopolymers, B. Pullman, Ed. (Wiley, Chichester, 1978), Chap. 1.
69. F. London, Zeitschrift der Physik 63, 245 (1930).
70. H. J. Böhm, I. R. McDonald, and P. A. Madden, Mol. Phys. 49, 347 (1983).
71. W. L. Jorgensen and J. M. Briggs, Mol. Phys. 63, 547 (1988).
72. A. H. de Vries and P. Th. van Duijnen, Int. J. Quantum Chem. 57, 1067 (1995).
73. B. T. Thole and P. Th. van Duijnen, Biophys. Chem. 18, 53 (1983).
74. J. A. C. Rullmann, M. N. Bellido, and P. Th. van Duijnen, J. Mol. Biol. 206, 101 (1989).
75. S. Miertus, E. Scrocco, and J. Tomasi, Chem. Phys. 55, 117 (1981).
76. K. V. Mikkelsen, H. Agren, H. J. Aa. Jensen, and T. Helgaker, J. Chem. Phys. 89, 3086 (1988).
77. M. W. Wong, M. J. Frisch, and K. B. Wiberg, J. Am. Chem. Soc. 113, 4776 (1991).
78. V. Dillet, D. Rinaldi, and J.-L. Rivail, Chem. Phys. Lett. 202, 18 (1993).
79. V. Dillet, D. Rinaldi, and J.-L. Rivail, J. Phys. Chem. 98, 5034 (1994).
80. K. V. Mikkelsen, P. Jørgensen, and H. J. Aa. Jensen, J. Chem. Phys. 100, 6597 (1994).
81. B. Mennucci, M. Cossi, and J. Tomasi, J. Chem. Phys. 102, 6837 (1995).
82. A. A. Rashin, M. A. Bukatin, J. Andzelm, and A. T. Hagler, Biophys. Chem. 51, 375 (1994).
83. R. J. Hall, M. M. Davidson, N. A. Burton, and J. H. Hillier, J. Phys. Chem. 99, 921 (1995).
84. A. Fortunelli and J. Tomasi, Chem. Phys. Lett. 231, 34 (1995).
85. M. M. Karelson, T. Tamm, A. R. Katritzky, M. Szefran, and M. C. Zerner, Int. J. Quantum Chem. 37, 1 (1990).
86. C. J. Cramer and D. G. Truhlar, J. Am. Chem. Soc. 113, 8305 (1991).
87. C. J. Cramer and D. G. Truhlar, J. Comp. Chem. 13, 1089 (1992).
88. M. Karelson, T. Tamm, and M. C. Zerner, J. Phys. Chem. 97, 11901 (1993).
89. G. Rauhut, T. Clark, and T. Steinke, J. A. Chem. Soc. 115, 9174 (1993).
90. M. K. Gilson, K. A. Sharp, and B. H. Honig, J. Comp. Chem. 9, 327 (1987).
91. R. J. Zauhar and R. S. Morgan, J. Comp. Chem. 9, 171 (1988).
92. H. Alper and R. M. Levy, J. Chem. Phys. 99, 9847 (1993).
93. F. Schmidt, Mol. Sim. 13, 347 (1994).
94. H. S. Shang and T. Head-Gordon, J. Am. Chem. Soc. 116, 1528 (1994).
95. I. G. Tironi, R. Sperb, P. E. Smith, and W. F. van Gunsteren, J. Chem. Phys. 102, 5451 (1995).
96. A. H. Juffer, E. F. F. Botta, B. A. M. van Keulen, A. van der Ploeg, and H. J. C. Berendsen, J. Comp. Phys. 97, 144 (1991).
97. A. Ben-Naim and Y. Marcus, J. Chem. Phys. 81, 2016 (1984).
98. R. A. Pierotti, Chem. Rev. 76, 717 (1976).
99. M. L. Connolly, Science 221, 709 (1983).
100. M. Mezei, Mol. Phys. 47, 1307 (1982).
101. C. Medina-Llanos, H. Ågren, K. V. Mikkelsen, and H. J. Aa Jensen, J. Chem. Phys. 90, 6422 (1989).
102. V. V. Vasilyev, A. A. Bliznyuk, and A. A. Voityuk, Int. J. Quantum Chem. 44, 897 (1992).
103. J. Gao and X. Xia, Science 258, 631 (1992).
104. M. M. Karelson and M. C. Zerner, J. Phys. Chem. 96, 6949 (1992).
105. J. Mavri, H. J. C. Berendsen, and W. F. van Gunsteren, J. Phys. Chem. 97, 13469 (1993).
106. I. Tuñón, E. Silla, and J. Bertran, J. Phys. Chem. 97, 5547 (1993).
107. E. C. Meng, P. Cieplak, J. W. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. 116, 12061 (1994).
108. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon Press, Oxford, 1987).
109. A. H. Juffer and H.J. C. Berendsen, Mol. Phys. 79, 623 (1993).
110. S. J. Weiner, P. A. Kollman, D. A. Case, U. C. Singh, C. Ghio, G. Alagona, S. Profeta, and P. Weiner, J. Am. Chem. Soc. 106, 765 (1984).
111. S. J. Weiner, P. A. Kollman, D. T. Nguyen, and D. A. Case, J. Comp. Chem. 7, 230 (1986).
112. J. Hermans, H. J. C. Berendsen, W. F. van Gunsteren, and J. P. M. Postma, Biopolymers 23, 1513 (1984).
113. J. Aqvist, W. F. van Gunsteren, M. Leijonmarck, and O. Tapia, J. Mol. Biol. 183, 461 (1985).