Analysis of parametric functionals in semiempirical approaches using simulation techniques

Journal of Molecular Structure: THEOCHEM

Volumn 469, Issue 1-3, 1999, Pages 177-190

  Primera, Juan R ^a,b   Sánchez, Morella ^c   Romero, Mirba ^a,b   Sierraalta, Anibal ^b   Ruette, Fernando ^b,d  

^a UNIVERSIDAD DEL ZULIA   (Venezuela)

^b INSTITUTO VENEZOLANO DE INVESTIGACIONES CIENTÍFICAS   (Venezuela)

^c UNIVERSIDAD CENTRAL DE VENEZUELA   (Venezuela)

^d NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

Author keywords

Model Hamiltonian; Parametric Hamiltonian; Parametrization; Semiempirical methods; Simulation techniques

Indexed keywords

ANALYTIC METHOD; ARTICLE; COMPARATIVE STUDY; CONTROLLED STUDY; ELECTRON; ENERGY; MOLECULAR INTERACTION; PARAMETER; SIMULATION; TECHNIQUE;

EID: 0344500818     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00587-9     Document Type: Article

References (75)

1. M. Kolb, W. Thiel, J. Comp. Chem. 14 (1993) 775.
2. W. Thiel, Tetrahedron 44 (1988) 7393.
3. W. Thiel, A.A. Voityuk, Int. J. Quantum Chem. 44 (1992) 807.
4. W. Thiel, Adv. Chem. Phys. 93 (1996) 703.
5. D.N. Nanda, K. Jug, Theoret. Chim. Acta 57 (1980) 95.
6. K. Jug, R. Iffert, J. Schulz, Int. J. Quant. Chem. 32 (1987) 265.
7. M.J. Filatov, O.V. Gritsenko, G.M. Zhidomirov, Theoret. Chim. Acta 72 (1987) 211.
8. M.J. Filatov, I.L. Zilberberg, G.M. Zhidomirov, Int. J. Quantum Chem. 44 (1992) 565.
9. M.J. Filatov, I.L. Zilberberg, G.M. Zhidomirov, Comp. Phys. Comm. 73 (1992) 192.
10. C.H. Martin, K.F. Freed, J. Chem. Phys. 101 (1994) 4011.
11. V. Hurtubise, K.F. Freed, J. Chem. Phys. 99 (1993) 7946.
12. K.F. Freed, Acc. Chem. Res. 16 (1983) 137.
13. V. Hurtubise, K.F. Freed, Adv. Chem. Phys. 83 (1993) 465.
14. M.J.S. Dewar, Int. J. Quant. Chem. 44 (1992) 427.
15. J.J.P. Stewart, in: K.B. Lipkowistz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, 1, VCH Publishers, New York, 1990.
16. M.C. Zerner, in: K.B. Lipkowistz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, 2, VCH Publishers, New York, 1990.
17. W.P. Anderson, T.R. Cundari, R.S. Drago, M.C. Zerner, Inorg. Chem. 29 (1990) 1.
18. W.P. Anderson, W.D. Edwards, M.C. Zerner, Inorg. Chem. 25 (1990) 2728.
19. M.C. Zerner, G.H. Loew, R.F. Kirchner, U.T. Mueller-Westerhoff, J. Am. Chem. Soc. 102 (1980) 589.
20. K.K. Baldridge, J. Math. Chem. 19 (1996) 87.
21. A.V. Soudackov, A.L. Tchougreeff, I.A. Misurkin, Theor. Chim. Acta 83 (1992) 389.
22. A.V. Soudackov, A.L. Tchougreeff, I.A. Misurkin, Int. J. Quantum Chem. 57 (1996) 663.
23. A.L. Tchougreeff, Int. J. Quantum Chem. 58 (1996) 67.
24. A.V. Glushkov, J. Struct. Chem. 29 (1988) 495.
25. A.N. Petrenko, P.V. Schastnev, J. Struct. Chem. 24 (1984) 828.
26. B.Kh. Khalbaev, I.A. Misurkin, Theor. Exp. Chem. 21 (1985) 553.
27. N.M. Klimenko, A.S. Zyubin, O.P. Charkin, J. Struct. Chem. 20 (1979) 760.
28. G.P. Kostikova, Y.P. Kostikov, D.V. Korol'kov, Theor. Exp. Chem. 22 (1986) 544.
29. S. Bantle, R. Ahlrichs, Chem. Phys. Lett. 53 (1978) 148.
30. D.N. Nanda, P.T. Narasimhan, Int. J. Quantum Chem. 12 (1977) 215.
31. P. Khan, K.K. Das, S.P. Bhattacharyya, Int. J. Quant. Chem. 37 (1990) 415.
32. E. Lindholm, L. Åsbrink, R. Manne, Phys. Scripta 28 (1983) 377.
33. P.A. Westhaus, J. Chem. Phys. 73 (1980) 5197.
34. J.D. Head, S.J. Silva, Int. J. Quantum Chem. 23 (1989) 231.
35. M.C. Böhm, A.M. Oles, Chem. Phys. Lett. 137 (1987) 166.
36. M. Romero, J. Primera, M. Sánchez, A. Sierraalta, S. Brassesco, J. Bravo, F. Ruette, Folia Chim. Theor. Latina 23 (1995) 45.
37. D. Rinaldi, GEOMO Program, QCPE, No 290, 1976.
38. D. Rinaldi, Comp. Chem. 1 (1976) 109.
39. MOTECC-90™, IBM Corporation Center for Scientific and Engineering Computation, Kingston, NY, USA, (1990).
40. J.-C. Barthelat, P. Durand, in: S. Fraga (Ed.), Nuevas Tendencias. Quimica Teórica, Consejo Superior de Investigaciones Científicas, Madrid, 1987, pp. 49.
41. P. Durand, J.-P. Malrieu, Adv. Chem. Phys. 68 (1987) 321.
42. P.-O. Löwdin, Adv. Quantum Chem. 23 (1992) 83.
43. M. Romero, L. Rincón, M. Sánchez, A. Sierraalta, F. Ruette, submitted to J. Chem. Inf. Comp. Chem.
44. S. Huzinaga, J. Mol. Struct. (Theochem) 234 (1991) 51.
45. K. Neymeyr, F.F. Seelig, Int. J. Quantum Chem. 53 (1995) 515 and references therein.
46. G. Blyholder, J. Head, F. Ruette, Theor. Chim. Acta 60 (1982) 429.
47. F. Ruette, A. Sierraalta, A. Hernández, in: F. Ruette (Ed.), Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis, Kluwer, Dordrecht, 1992, p. 320.
48. R.C. Bingham, M.J.S. Dewar, D.H. Lo, J. Am. Chem. Soc. 97 (1975) 1285.
49. B. Rosen (Ed.), Select Constants, Spectroscopic Data Relative to the Diatomic Molecules Pergamon, New York, 1979.
50. A. Sierraalta, F. Ruette, E. Machado, Int. J. Quantum Chem. 70 (1998) 113.
51. M. Sánchez, F. Ruette, J. Mol. Struct. (Theochem) 254 (1992) 335.
52. K. Ohno, Theoret. Chim. Acta. 2 (1964) 2191.
53. G. Klopman, J. Am. Chem. Soc. 86 (1964) 4550.
54. A. Szabo, N.S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Dover Publications, 1996 pp. 70, 238 and 459.
55. G. Karlsson, M.C. Zerner, Int. J. Quantum Chem. 7 (1973) 35.
56. M. Goeppert-Mayer, A.L. Sklar, J. Chem. Phys. 6 (1938) 645.
57. P. Coffey, Int. J. Quantum chem. 8 (1974) 263.
58. M.C. Zerner, Mol. Phys. 23 (1972) 913.
59. I. Fischer-Hjalmars, Adv. Quantum Chem. 2 (1965) 35.
60. K. Jug, R. Iffert, J. Schultz, Int. J. Quantum Chem. 32 (1987) 265.
61. K. Jug, Theor. Chim. Acta 14 (1969) 91.
62. J.H. Ammeter, H.B. Burgi, J.C. Thibeault, R. Hoffman, J. Am. Chem. Soc. 100 (1978) 3686.
63. J.A. Pople, D.L. Beveridge, Approximate Molecular Orbital Theory, (McGraw-Hill, New York, 1970, p. 67.
64. M.J.S. Dewar, W. Thiel, J. Am. Chem. Soc. 99 (1977) 4899.
65. M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, J.J.P. Stewart, J. Am. Chem. Soc. 107 (1985) 3902.
66. J.J.P. Stewart, J. Comp. Chem., 221 (1989) pp. 10 and 209.
67. A.D. Bacon, M.C. Zerner, Theor. Chim. Acta 53 (1979) 21.
68. W.D. Edwards, M.C. Zerner, Theoret. Chim. Acta 72 (1987) 347.
69. J.D. Head, B. Weiner, M.C. Zerner, Int. J. Quantum Chem. 33 (1978) 177.
70. R.S. Mulliken, J. Chem. Phys. 23 (1955) 1841.
71. E. Lindholm, L. Asbrink, Molecular Orbitals and their Energies, Studied by the Semiempirical HAM Method, Lecture Notes in Chemistry, 38, Springer-Verlag, Berlin, 1985.
72. O. Sinanoglu, H.Ö. Pamuk, Theor. Chim. Acta 27 (1972) 290.
73. K.P. Huber, G. Herzberg, Molecular Spectra and Molecular Structure, 4, Van Nostrand-Reinhold, New York, 1979.
74. A. Kant, J. Chem. Phys. 41 (1972) 1872.
75. I. Shim, J.P. Dahl, H. Johanson, Int. J. Quantum Chem. 15 (1979) 311.