A new partitioning scheme for molecular interacting systems within a multiconfigurational or monoconfigurational Hartree-Fock formalism

International Journal of Quantum Chemistry

Volumn 72, Issue 3, 1999, Pages 157-176

  Melo, André ^a   Ramos, Maria Joao ^a  

^a UNIVERSITY OF PORTO   (Portugal)

Author keywords

Arginine carboxylate interactions; Indistinguishable integrals; Molecular and stabilization energies; Partitioning scheme; Reduced density matrices

Indexed keywords

EID: 0000180321     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1999)72:3<157::AID-QUA1>3.0.CO;2-8     Document Type: Article

References (105)

1. Murrell, J. M.; Randic, M.; Williams, D. R. Proc R Soc (Lond) A 1965, 284, 566.
2. Fukui, K.; Fujimoto, H. Bull Chem Soc Jpn 1968, 41, 1989.
3. Fujimoto, H.; Kato, S.; Yamabe, S.; Fukui, K. J Chem Phys 1974, 60, 572.
4. Daudey, J. P.; Claverie, P.; Malrieu, J. P. Int J Quantum Chem 1974, 8, 1.
5. Kitaura, K.; Morokuma, K. Int J Quantum Cham 1976, 10, 325.
6. Ruedenberg, K. Rev Mod Phys 1962, 34, 326.
7. Clementi, E. J Chem Phys 1967, 46, 3842.
8. Kollmar, H. Theor Chim Acta (Berl) 1978, 50, 235.
9. Bofill, J. M.; Povill, A.; Rubio, J. Chem Phys Lett 1994, 222, 51.
10. Melo, A.; Gomes, J. A. N. F. Int J Quantum Chem 1993, 46, 651.
11. McWeeny, R.; Sutcliffe, B. T. Methods of Molecular Quantum Mechanics; Academic New York, 1969.
12. Daudel, R.; Leroy, G.; Peeters, D.; Sana, M. Quantum Chemistry: Wiley: New York, 1983.
13. Cook, D. B. Ab initio Valence Calculations in Chemistry; Butterworths: London, 1974.
14. Mulliken, R. S. J Chem Phys 1955, 23, 1833.
15. van der Avoird, A.; Wolmer, P. E. S.; Mulder, F.; Berns, R. M. Top Curr Chem 1980, 93, 1.
16. Molecular Interactions, Ratajczak, H.; Orville-Thomas, W. J. Eds.; Wiley, Chichester, 1982; Vols. 1-3.
17. Hydrogen Bonds, Schuster, P. Ed.; Springer: Berlin, 1984; Vol. 120.
18. Hobza, P.; Zahradník, R. Intermolecular Complexes, the Role of Van der Waals Systems in Physical Chemistry and in the Biodisciplines; Elsevier: Amsterdam, 1988.
19. Tang, T.-H.; Hu, W.-J.; Yan, D.-Y.; Cui, Y.-P. J Mol Struct (Theochem) 1990, 207, 319.
20. Kubicki, M.; Codding, P. W. Can J Chem 1993, 71, 68.
21. Aida, M. Bull Chem Soc Jpn 1993, 66, 3423.
22. Hobza, P.; Selzle, H. L.; Schlag, E. W. J Am Chem Soc 1994, 116, 3500.
23. Bures, M.; Berus, J. Collect Czech Chem Commun 1994, 59, 1251.
24. Magalhāes, A.; Maigret, B.; Hotflack, J.; Gomes, J. A. N. F.; Scheraga, H. A. J Protein Chem 1994, 13, 195.
25. Sapse, A. M.; Kabir, S.; Snyder, G. J Mol Struct (Theochem) 1995, 339, 227.
26. Pirard, B.; Baudoux, G.; Durant, F. Acta Crystallogr B 1995, 51, 103.
27. Tang, T.-H, Ciu, Y.-P. Can J Chem 1996, 74, 1162.
28. Malliavin, M.-J.; Coudray, J Chem Phys 1997, 106, 2323.
29. Yu, M.; Dolg, M. Chem Phys Lett 1997, 273, 229.
30. Cordeiro, J. M. M. Int J Quantum Chem 1997, 65, 709.
31. McKee, M. L.; Worley, S. D. J Phys Chem A 1997, 101, 5600.
32. Brown, D. A.; Glass, W. K.; Mageswaran, R.; Girmay, B. Magn Reson Chem 1988, 26, 970.
33. Rabinowitz, M. R.; Sutherland, J. W.; Patterson, P. M.; Klemm, R. B. J Phys Chem 1991, 95, 674.
34. Héerger, K.; Walbiner, M.; Fisher, H. Angew Chem Int Ed Engl 1992, 31, 635.
35. Kondo, N.; Fueno, H.; Fujimoto, H.; Makino, M.; Nakaoka, H.; Aaoki, I.; Uemura, S. J Org Chem 1994, 59, 5254.
36. Shimoni, L.; Glusker, J. P.; Bock, C. W. J Phys Chem 1996, 100, 2957.
37. Fulle, D.; Hamann, H. F.; Hipler, H.; Trol, J. J Chem Phys 1996, 105, 983.
38. Kandel, S. A.; Rakitzis, T. P.; Levon, T.; Zare, R. N. J Chem Phys 1996, 105, 7550.
39. Griffin, J. B.; Armentrout, P. B. J Chem Phys 1997, 107, 5345.
40. Richardz, T.; Gale, J.; Klose, G. Chem Phys Lett 1997, 271, 79.
41. More, M. B.; Ray, D.; Armentrout, P. B. J Phys Chem A 1997, 101, 7007.
42. Arnaud, R. New J Chem 1991, 15, 615.
43. Schröder, S.; Buckley, N.; Oppenheimer, N. J.; Kollman, P. A. J Am Chem Soc 1992, 114, 8232.
44. Arnaud, R.; Postlethwaite, H.; Barone, V. J Phys Chem 1994, 98, 5913.
45. Lee, I.; Kim, C. K.; Chung, D. S.; Lee, B.-S. J Org Chem 1994, 59, 4490.
46. Jursic, B. S.; Zdravkovski, Z. J Org Chem 1994, 59, 3015.
47. McAllister, M. A.; Tidwell, T. T. J Org Chem 1994, 59, 4506.
48. Buttar, D.; Hirst, D. M. J Chem Soc Faraday Trans 1994, 90, 1811.
49. Dobbs, K. D.; Dixon, D. A. J Phys Chem 1994, 98, 5290.
50. Andrés. J.; Moliner, V.; Krechl, J.; Silla, E. J Phys Chem 1994, 98, 3664.
51. Solà, M.; Andrés, J. L.; Duran, M.; Lledós, A.; Bertran, J. Theor Chim Acta (Berl) 1995, 91, 333.
52. Ruiz-López, M. F.; Rinaldi, D. J Chem Phys 1995, 103, 9249.
53. Muguruma, C.; Koga, N.; Kitaura, K.; Morokuma, K. J Chem Phys 1995, 103, 9274.
54. Sakai, S. J Phys Chem 1995, 99, 5883.
55. Jurcic, B. S. Chem Phys Lett 1995, 244, 263.
56. Bouyacoub, A.; Jean, Y.; Volatron, F. J Mol Struct (Theochem) 1996, 371, 51.
57. Assfeld, X.; Garapon, J.; Rinaldi, D., Ruiz-López, M. F.; Rivail, J. L. J Mol Struct (Theochem) 1996, 371, 107.
58. Tuñón, I.; Tortonda, F. R.; Pascual-Ahuir, J. L.; Silla, E. J Mol Struct (Theochem) 1996, 371, 117.
59. Sumathi, R.; Engels, B.; Peyerimhoff, S. D. J Chem Phys 1996, 105, 8117.
60. Cui, Q.; Musaev, D. G.; Svenson, M.; Morokuma, K. J Phys Chem 1996, 100, 10936.
61. Lee, W. T.; Masel, R. I. J Phys Chem 1996, 100, 10945.
62. Peng, T.; Zang, D. H.; Zang, J. Z. H.; Schinke, R. Chem Phys Lett 1996, 248, 37.
63. Sinclair, P. E.; Catlow, C. R. A. J Chem Soc Faraday Trans 1996, 92, 2099.
64. Thompson, W. H.; Miller, W. H. J Chem Phys 1997, 106, 142.
65. Takayanagi, T.; Schatz, G. C. J Chem Phys 1997, 106, 3227.
66. Corchado, J. C.; Espinosa-Garcia, J. J Chem Phys 1997, 106, 4013.
67. Sengupta, D.; Mguyen, M. T. J Chem Phys 1997, 106, 9703.
68. Ramachandra, R.; Semekowitsch, J.; Wyatt, R. E. Chem Phys Lett 1997, 270, 387.
69. Espinosa-Garcia, J.; Corchado, J. C. J Phys Chem A 1997, 101, 7336.
70. Jemmis, E.; Giju, K. T.; Leszczynski, J. J Phys Chem A 1997, 101, 7389.
71. Dijkman, J. P.; Osman, R.; Weinstein, M. Int J Quantum Chem Quantum Biol Symp 1987, 14, 211.
72. Hadzi, D. J Mol Struct (Theochem) 1988, 177, 1.
73. Dijkman, J. P.; Osman, R.; Weinstein, M. Int J Quantum Chem 1989, 35, 241.
74. Scheiner, S. Acc Chem Res 1985, 18, 174.
75. Pardo, L.; Mazurek, A. P.; Osman, R. Int J Quantum Chem 1990, 37, 701.
76. Cassaday, C. J.; Carr, S. R.; Zhang, K.; Chung-Philiphs, A. J Org Chem 1995, 60, 1704.
77. Scharnagl, C.; Hettenkofer, J.; Fisher, S. F. Int J Quantum Chem Quantum Biol Symp 1994, 21, 33.
78. Barlow, D. J.; Thornton, J. M. J Mol Biol 1983, 168, 867.
79. Singh, J.; Thornton, J. M.; Snarey, M.; Campbell, S. F. FEBS Lett 1987, 224, 161.
80. Salunke, D. M.; Vijayan, M. Int J Peptide Protein Res 1981, 18, 348.
81. Eggleston, D. S.; Hodgson, D. J. Int J Peptide Protein Res 1985, 25, 242.
82. Görbitz, C. H. Acta Crystallogr B 1989, 45, 390.
83. Ippolito, J. A.; Alexander, R. S.; Christianson, D. W. J Mol Biol 1990, 215, 457.
84. Chakrabarti, P. Int J Peptide Protein Res 1994, 43, 284.
85. Mitchel, J. B. O.; Thornton, J. M.; Singh, J. J Mol Biol 1992, 226, 91.
86. Sapse, A. M.; Russell, C. S. J Quantum Chem 1984, 26, 291.
87. Sapse, A. M.; Russell, C. S. J Mol Struct (Theochem) 1986, 137, 43.
88. Deerfield, D. W.; Nicholas, H. B., Jr.; Hiskey, R. G.; Pedersen, L. G. Proteins Struct Fun Genet 1989, 6, 168.
89. Mitchell, J. B. O.; Nandi, C. L.; Thornton, J. M.; Price, S. L.; Singh, J., Snarey, M. J Chem Soc Faraday Trans 1993, 89, 2619.
90. Théry, V.; Rinaldi, D.; Rivail, J. L.; Maigret, B.; Ferenczy, G. G. J Comput Chem 1994, 15, 269.
91. Melo, A.; Ramos, M. J. Chem Phys Lett 1995, 245, 498.
92. Zheng, Y.-J.; Ornstein, R. L. J Am Chem Soc 1996, 118, 11237.
93. Hariharan, P. C.; Pople, J. A. Theor Chim Acta (Berl) 1973, 28, 213.
94. Hrouda, V., Florián, J.; Polásek, M.; Hobza, P. J Phys Chem 1994, 98, 4742.
95. Scheiner, S. J Mol Struct (Theochem) 1994, 307, 65.
96. Sobolewsky, A. L.; Adamowicz, L. Chem Phys Lett 1995, 234, 94.
97. Ditchfield, R.; Hehre, W. J.; Pople, J. A. J Chem Phys 1971, 54, 724.
98. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J Chem Phys 1972, 56, 2257.
99. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J Chem Phys 1980, 72, 650.
100. Dunning, T. H.; Hay, P. J. Modern Theoretical Chemistry; Plenum: New York, 1976.
101. Hariharen, P. C.; Pople, J. A. Theor Chim Acata (Berl) 1973, 28, 213.
102. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J Chem Phys 1972, 56, 2257.
103. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J Comput Chem 1983, 4, 294.
104. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J Chem Phys 1984, 80, 3265.
105. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W. Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92, Revision A; Gaussian: Pittsburgh, PA, 1992.