Group functions, Lowdin partition, and hybrid QC/MM methods for large molecular systems

Physical Chemistry Chemical Physics

Volumn 1, Issue 6, 1999, Pages 1051-1060

  Tchougreeff A L ^a  

^a KARPOV INSTITUTE OF PHYSICAL CHEMISTRY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

METAL COMPLEX;

ARTICLE; CALCULATION; ELECTRON; QUANTUM CHEMISTRY; QUANTUM MECHANICS; STRUCTURE ANALYSIS;

EID: 0033559717     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/a808668k     Document Type: Article

References (72)

1. 1 U. Burkert and N. Allinger, Molecular mechanics, ACS, Washington, DC, 1982.
2. 2 A. Warshel and M. Lewitt, J. Mol. Biol, 1976, 103, 227; A. Warshel, in Semiempirical Methods of Electronic Structure Calculation, ed. G. A. Segal, Plenum, NY, 1977; A. Warshel, Computer Modeling of Chemical Reactions in Enzymes and Solutions, J. Wiley, NY, 1991.
3. 2 A. Warshel and M. Lewitt, J. Mol. Biol, 1976, 103, 227; A. Warshel, in Semiempirical Methods of Electronic Structure Calculation, ed. G. A. Segal, Plenum, NY, 1977; A. Warshel, Computer Modeling of Chemical Reactions in Enzymes and Solutions, J. Wiley, NY, 1991.
4. 2 A. Warshel and M. Lewitt, J. Mol. Biol, 1976, 103, 227; A.Warshel, in Semiempirical Methods of Electronic Structure Calculation, ed. G. A. Segal, Plenum, NY, 1977; A. Warshel, Computer Modeling of Chemical Reactions in Enzymes and Solutions, J. Wiley, NY, 1991.
5. 3 K. Morokuma, R. D. J. Froese, S. Humbel, M. Svensson, T. Matsubara and S. Sieber, J. Comput. Chem., 1995, 16, 1170; K. Morokuma, R. D. J. Froese, S. Humbel, M. Svensson, T. Matsubara and S. Sieber, J. Phys. Chem., 1996, 100, 2573.
6. 3 K. Morokuma, R. D. J. Froese, S. Humbel, M. Svensson, T. Matsubara and S. Sieber, J. Comput. Chem., 1995, 16, 1170; K. Morokuma, R. D. J. Froese, S. Humbel, M. Svensson, T. Matsubara and S. Sieber, J. Phys. Chem., 1996, 100, 2573.
7. 4 V. V. Vasilyev, A. A. Bliznyuk and A. A. Voityuk, Int. J. Quantum Chem., 1992, 44, 897.
8. 5 V. Théry, D. Rinaldi, J-L. Rivail, B. Maigret and G. Ferenczy, J. Comput. Chem., 1994, 15, 269.
9. 6 F. Bernardi, M. Olivucci and M. A. Robb, J. Am. Chem. Soc., 1992, 114, 1606.
10. 7 CECAM-NSF Meeting on QC/MM Methods. Int. J. Quantum Chem., 1996, 60, No 6, Special Issue.
11. 8 V. A. Fock, Z. Phys., 1930, 61, 126.
12. 9 C. C. J. Roothaan, Rev. Mod. Phys., 1951, 23, 28.
13. 10 J. M. Parks and R. G. Parr, J. Chem. Phys., 1958, 28, 335; R. G. Parr, The quantum theory of molecular electronic structure, Benjamin, NY, 1963.
14. 10 J. M. Parks and R. G. Parr, J. Chem. Phys., 1958, 28, 335; R. G. Parr, The quantum theory of molecular electronic structure, Benjamin, NY, 1963.
15. 11 S. Wilson, Electron correlation in molecules, Clarendon Press, Oxford, 1984.
16. 12 R. McWeeny, Proc. R. Soc. London, Ser. A, 1959, 253, 242; R. McWeeny, Rev. Mod. Phys., 1960, 32, 335; R. McWeeny and B. Sutcliff, Molecular quantum mechanics, Addison-Wesley, NY, 1969; R. McWeeney, Methods of Molecular Quantum Mechanics, 2nd Edition, Academic Press, London, 2nd edn., 1992.
17. 12 R. McWeeny, Proc. R. Soc. London, Ser. A, 1959, 253, 242; R. McWeeny, Rev. Mod. Phys., 1960, 32, 335; R. McWeeny and B.Sutcliff, Molecular quantum mechanics, Addison-Wesley, NY, 1969; R. McWeeney, Methods of Molecular Quantum Mechanics, 2nd Edition, Academic Press, London, 2nd edn., 1992.
18. 12 R. McWeeny, Proc. R. Soc. London, Ser. A, 1959, 253, 242; R. McWeeny, Rev. Mod. Phys., 1960, 32, 335; R. McWeeny and B. Sutcliff, Molecular quantum mechanics, Addison-Wesley, NY, 1969; R. McWeeney, Methods of Molecular Quantum Mechanics, 2nd Edition, Academic Press, London, 2nd edn., 1992.
19. 12 R. McWeeny, Proc. R. Soc. London, Ser. A, 1959, 253, 242; R. McWeeny, Rev. Mod. Phys., 1960, 32, 335; R. McWeeny and B. Sutcliff, Molecular quantum mechanics, Addison-Wesley, NY, 1969; R. McWeeney, Methods of Molecular Quantum Mechanics, 2nd Edition, Academic Press, London, 2nd edn., 1992.
20. 13 J. P. Daudey, Chem. Phys. Lett., 1974, 24, 457.
21. 14 J. Rubio, A. Povill, J-P. Malrieu and P. Reinhardt, J. Chem. Phys., 1997, 107, 10044.
22. 15 P-O. Löwdin, J. Math. Phys., 1962, 3, 969; P-O. Löwdin, in Perturbation Theory and its Applications in Quantum Mechanics, ed. C. H. Wilcox, J. Wiley, NY, 1966.
23. 15 P-O. Löwdin, J. Math. Phys., 1962, 3, 969; P-O. Löwdin, in Perturbation Theory and its Applications in Quantum Mechanics, ed. C. H. Wilcox, J. Wiley, NY, 1966.
24. 16 A. L. Tchougréeff and I. A. Misurkin, DAN SSSR, 1986, 291, 1177; A. L. Tchougréeff and I. A. Misurkin, Teor. Eksp. Khim., 1988, 24, 398; A. L. Tchougréeff and I. A. Misurkin, Chem. Phys., 1989, 133, 77.
25. 16 A. L. Tchougréeff and I. A. Misurkin, DAN SSSR, 1986, 291, 1177; A. L. Tchougréeff and I. A. Misurkin, Teor. Eksp. Khim., 1988, 24, 398; A. L. Tchougréeff and I. A. Misurkin, Chem. Phys., 1989, 133, 77.
26. 16 A. L. Tchougréeff and I. A. Misurkin, DAN SSSR, 1986, 291, 1177; A. L. Tchougréeff and I. A. Misurkin, Teor. Eksp. Khim., 1988, 24, 398; A. L. Tchougréeff and I. A. Misurkin, Chem. Phys., 1989, 133, 77.
27. 17 R. Constanciel, in Localization and Delocalization in Quantum Chemistry, ed. O. Chalvet, R. Daudel, S. Diner and J-P. Malrieu, Reidel Dordrecht, 1975.
28. 18 P. Schipper, Aust. J. Chem., 1986, 40, 635.
29. 19 J. E. Lennard-Jones, Proc. R. Soc. London, Ser. A, 1937, 158, 280; Proc. R. Soc. London, Ser. A, 1951, 207, 75.
30. 19 J. E. Lennard-Jones, Proc. R. Soc. London, Ser. A, 1937, 158, 280; Proc. R. Soc. London, Ser. A, 1951, 207, 75.
31. 20 G. Náray-Szabó, Acta Chim. Acad. Sci. Hung., 1976, 40, 261; G. G. Hall, Proc. R. Soc. London, Ser. A, 1951, 205, 541; C. Sandorfy, Can. J. Chem., 1955, 33, 1337.
32. 20 G. Náray-Szabó, Acta Chim. Acad. Sci. Hung., 1976, 40, 261; G. G. Hall, Proc. R. Soc. London, Ser. A, 1951, 205, 541; C. Sandorfy, Can. J. Chem., 1955, 33, 1337.
33. 20 G. Náray-Szabó, Acta Chim. Acad. Sci. Hung., 1976, 40, 261; G. G. Hall, Proc. R. Soc. London, Ser. A, 1951, 205, 541; C. Sandorfy, Can. J. Chem., 1955, 33, 1337.
34. 21 G. Ferenczy, Int. J. Quantum Chem., 1996, 57, 361.
35. 22 I. Fisher-Hjalmars, in Modern Quantum Chemistry. Istanbul Lectures, ed. O. Sinanoǧlu, Academic Press, NY, 1965.
36. 23 J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry, Academic Press, NY, 1973.
37. 24 A. L. Tchougréeff, to be published.
38. 25 A. B. Migdal, Theory of Finite Fermi Systems and Properties of Atomic Nuclei, Nauka, Moskva, 1965 (in Russian).
39. 26 J-P. Blaisot and G. Ripka, Quantum Theory of Finite Systems, MIT Press, Cambridge, MA, 1986.
40. 27 V. Magnasco and R. McWeeny, in Theoretical Models of Chemical Bonding. Part 2, ed. Z. B. Maksic̀, Springer, Berlin, 1991.
41. 28 A. L. Tchougréeff, Khim. Fiz., 1997, 16, 62 (in Russian); Chem. Phys. Reps. 1997, 16, 1035 (in English).
42. 28 A. L. Tchougréeff, Khim. Fiz., 1997, 16, 62 (in Russian); Chem. Phys. Reps. 1997, 16, 1035 (in English).
43. 29 H. Bethe, Ann. Physik (Leipzig), 1929, 3, 133.
44. 30 A. V. Soudackov, A. L. Tchougréeff and I. A. Misurkin, Theor. Chim. Acta, 1992, 83, 389.
45. 31 M. B. Darkhovskii and A. L. Tchougréeff, Russ. J. Phys. Chem., submitted (in English).
46. 32 Proceedings of the NATO ASI on Metal-Ligand Interactions: Structure and Reactivity, ed. N. Russo and D. Salahub, Kluwer, Dordrecht, 1996.
47. 33 A. V. Soudackov, A. L. Tchougréeff and I. A. Misurkin, Int. J. Quantum Chem., 1996, 54, 583; A. V. Soudackov, A. L. Tchougréeff and I. A. Misurkin, ibid., 1996, 57, 663; A. V. Soudackov, A. L. Tchougréeff and I. A. Misurkin, ibid., 1996, 58, 161; A. V. Soudackov, A. L. Tchougréeff and I. A. Misurkin, Zh. Fiz. Khim., 1994, 68, 1256, 1265 (in Russian); Russ. J. Phys. Chem., 1994, 68, 1135, 1142 (in English).
48. 33 A. V. Soudackov, A. L. Tchougréeff and I. A. Misurkin, Int. J.Quantum Chem., 1996, 54, 583; A. V. Soudackov, A. L. Tchougréeff and I. A. Misurkin, ibid., 1996, 57, 663; A. V. Soudackov, A. L. Tchougréeff and I. A. Misurkin, ibid., 1996, 58, 161; A. V. Soudackov, A. L. Tchougréeff and I. A. Misurkin, Zh. Fiz. Khim., 1994, 68, 1256, 1265 (in Russian); Russ. J. Phys. Chem., 1994, 68, 1135, 1142 (in English).
49. 33 A. V. Soudackov, A. L. Tchougréeff and I. A. Misurkin, Int. J. Quantum Chem., 1996, 54, 583; A. V. Soudackov, A. L. Tchougréeff and I. A. Misurkin, ibid., 1996, 57, 663; A. V. Soudackov, A. L. Tchougréeff and I. A. Misurkin, ibid., 1996, 58, 161; A. V. Soudackov, A. L. Tchougréeff and I. A. Misurkin, Zh. Fiz. Khim., 1994, 68, 1256, 1265 (in Russian); Russ. J. Phys. Chem., 1994, 68, 1135, 1142 (in English).
50. 33 A. V. Soudackov, A. L. Tchougréeff and I. A. Misurkin, Int. J. Quantum Chem., 1996, 54, 583; A. V. Soudackov, A. L. Tchougréeff and I. A. Misurkin, ibid., 1996, 57, 663; A. V. Soudackov, A. L. Tchougréeff and I. A. Misurkin, ibid., 1996, 58, 161; A. V. Soudackov, A. L. Tchougréeff and I. A. Misurkin, Zh. Fiz. Khim., 1994, 68, 1256, 1265 (in Russian); Russ. J. Phys. Chem., 1994, 68, 1135, 1142 (in English).
51. 33 A. V. Soudackov, A. L. Tchougréeff and I. A. Misurkin, Int. J. Quantum Chem., 1996, 54, 583; A. V. Soudackov, A. L. Tchougréeff and I. A. Misurkin, ibid., 1996, 57, 663; A. V. Soudackov, A. L. Tchougréeff and I. A. Misurkin, ibid., 1996, 58, 161; A. V. Soudackov, A. L. Tchougréeff and I. A. Misurkin, Zh. Fiz. Khim., 1994, 68, 1256, 1265 (in Russian); Russ. J. Phys. Chem., 1994, 68, 1135, 1142 (in English).
52. 34 M. G. Razumov and A. L. Tchougréeff, Russ. J. Phys. Chem., in press.
53. 35 A. M. Tokmachev and A. L. Tchougréeff, Khim. Fiz., in press.
54. 36 A. V. Soudackov and K. Jug, Int. J. Quantum Chem., 1997, 62, 403.
55. 37 M. B. Darhovskii and A. L. Tchougréeff, Khim. Fiz., in press.
56. 38 A. L. Tchougréeff, in Molecular Modeling and Dynamics of Bioinorganic Systems, ed. L. Banci and P. Comba, Kluwer, Dordrecht, 1997, 217.
57. 39 N. Allinger, J. Am. Chem. Soc., 1977, 99, 8127.
58. 40 K. Rappé, C. Casewit, K. Colwell, W. A. Goddard and W. Skiff, J. Am. Chem. Soc., 1992, 114, 10024.
59. 41 K. Rappé, C. Casewit and K. Colwell, Inorg. Chem., 1993, 32, 3438.
60. 42 B. Hay, Coord. Chem. Rev., 1993, 126, 177.
61. 43 V. Burton, R. Deeth, C. Kemp and P. Gilbert, J. Am. Chem. Soc., 1995, 117, 8407.
62. 44 P. Comba, Coord. Chem. Rev., 1993, 123, 1.
63. 45 P. Comba and T. Hambley, Molecular modeling of inorganic compounds, VCH, NY, 1995.
64. 46 E. König, H. Ritter and B. Kulshreshtha, Chem. Rev., 1986, 82, 117.
65. 47 P. Gütlich, J. Jung and H. Goodwin, in Molecular magnetism: from molecular assemblies to the devices, ed. E. Coronado, P. Delhaès, D. Gatteschi and J. S. Miller, Kluwer, Dordrecht, 1996, 327.
66. 48 A. L. Tchougréeff, A. V. Soudackov, I. A. Misurkin, H. Bolvin and O. Kahn, Chem. Phys., 1995, 193, 19.
67. 49 I. B. Bersuker, M. Leong, J. Boggs and R. Pearlman, Int. J. Quantum Chem., 1997, 63, 1051.
68. 50 J-P. Malrieu, in The Concept of the Chemical Bond, Part 2, ed. Z. B. Maksić, Springer-Verlag, Berlin, 1990.
69. 51 P. Lykos and R. G. Parr, J. Chem. Phys., 1956, 24, 1166; 25, 1301.
70. 51 P. Lykos and R. G. Parr, J. Chem. Phys., 1956, 24, 1166; 25, 1301.
71. 52 I. B. Bersuker, Electronic Structure and Properties of Transition Metal Compounds, Wiley, NY, 1996.
72. 53 D. M. Kharitonov, A. V. Soudackov and A. L. Tchougréeff, unpublished.