Comparison of Localization and Delocalization Indices Obtained with Hartree-Fock and Conventional Correlated Methods: Effect of Coulomb Correlation

Journal of Computational Chemistry

Volumn 24, Issue 14, 2003, Pages 1720-1729

  Wang, Yi Gui ^a   Matta, Cherif ^a   Werstiuk, Nick Henry ^a  

^a MCMASTER UNIVERSITY   (Canada)

Author keywords

Conventional correlation methods; Correlated wave functions; Hartree Fock; Localization and delocalization indices; Natural molecular orbitals

Indexed keywords

AROMATIC COMPOUNDS; CHEMICAL BONDS; CORRELATION METHODS; SEPARATION;

MOLECULAR ORBITALS;

MOLECULAR DYNAMICS;

EID: 0142087530     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10435     Document Type: Article

References (76)

1. Levine, I. N. Quantum Chemistry; 4th ed. Prentice Hall; Englewood Cliffs, NJ, 1991; p 281-321, 506-520.
2. Bartlett, R. J. Annu Rev Phys Chem 1981, 32, 359.
3. Wolinski, K.; Pulay, P. J Chem Phys 1989, 90, 3647.
4. Pulay, P. Adv Chem Phys 1987, 69, 276.
5. Harrison, R. J.; Handy, N. C. Chem Phys Lett 1983, 95, 386.
6. Saebo, S.; Pulay, P. Chem Phys Lett 1985, 113, 13.
7. Bartlett, R. J. J Phys Chem 1989, 93, 1697.
8. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J Chem Phys 1987, 87, 5968; Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J Chem Phys 1989, 90, 4635.
9. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J Chem Phys 1987, 87, 5968; Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J Chem Phys 1989, 90, 4635.
10. Springborg, M. In: Springborg, M., ed. Density-Functional Methods in Chemistry and Materials Science; John Wiley & Sons: New York, 1997; p 1-18.
11. Hohenberg, P.; Kohn, W. Phys Rev 1964, 136, B864.
12. Fradera, X.; Poater, J.; Simon, S.; Duran; M.; Solà, M. Theor Chem Acc 1002, 108, 214.
13. Wang, Y.- G.; Werstiuk, N. H. J Comput Chem 2003, 24, 379.
14. Wiberg, K. B. Tetrahedron 1968, 24, 1083.
15. Mayer, I. Theor Chim Acta. 1985, 67, 315.
16. Mayer, I. Int J Quantum Chem 1986, 29, 73, 477.
17. Cioslowski, J.; Mixon, S. T. J Am Chem Soc 1991, 113, 4142.
18. Angyan, R. L.; Loos, M.; Mayer, I. J Phys Chem 1994, 98, 5244.
19. Fulton, R. L. J Phys Chem 1993, 97, 7516.
20. Fulton, R. L.; Mixon, S. T. J Phys Chem 1993, 97, 7530.
21. Ponec, R.; Duben, A. J. J Comput Chem 1999, 20, 760.
22. Bader, R. F. W. Atoms in Molecules - A Quantum Theory; Oxford University Press: Oxford, UK, 1990; p 51-129, 167-351.
23. Bader, R. F. W. Acc Chem Res 1985, 19, 1;
24. (c) Bader, R. F. W. Chem Rev 1991, 91, 893.
25. Bader, R. F. W. In: Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer, H. F. III; Schreiner, P. R., eds. The Encyclopedia of Computational Chemistry; vol. 1; John Wiley & Sons: Chichester, UK, 1998; p 64-87.
26. Bader, R. F. W.; Stephens, M. E. J Am Chem Soc 1975, 97, 7391.
27. Bader, R. F.W.; Johnson, S.; Tang, T.- H.; Popelier, P. L. A. J Phys Chem 1996, 100, 15398.
28. Bader, R. F. W.; Streitwieser, A.; Neuhaus, A.; Laidig, K. E.; Speers, P. J Am Chem Soc 1996, 118, 4959.
29. Bader, R. F. W. Coord Chem Rev 2000, 197, 71.
30. Helgaker, T.; Jorgenson, P. Adv Quantum Chem 1988, 19, 183.
31. Gauss, J.; Cremer, D. Adv Quantum Chem 1992, 23, 205.
32. Handy, N. C.; Schaefer, H. F. III. J Chem Phys 1984, 81, 5031.
33. Handy, N. C.; Amos, R. D.; Gaw, J. F.; Rice, J. E.; Simandiras, E. D. Chem Phys Lett 1985, 120, 151.
34. Wiberg, K. B.; Hadad, C. M.; LePage, T. J.; Breneman, C. M.; Frisch, M. J. J Phys Chem 1992, 96, 671.
35. Gatti, C.; MacDougall, P. J.; Bader, R. F. W. J Chem Phys 1988, 88, 3792.
36. Fradera, X.; Austen, M. A.; Bader, R. F. W. J Phys Chem A 1999, 103, 304.
37. Poater, J.; Solà, M.; Duran; M.; Fradera, X. Theor Chem Acc. 2002, 107, 362.
38. Poater, J.; Solà, M.; Duran; M.; Fradera, X. J Phys Chem A 2001, 105, 2052.
39. Poater, J.; Solà, M.; Duran; M.; Fradera, X. J Phys Chem A 2002, 106, 4794.
40. Wang, Y.-G.; Werstiuk, N. H. LI-DICALC (unpublished results).
41. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. GAUSSIAN98, revision A.1; Gaussian, Inc.: Pittsburgh, PA, 1998.
42. Pendas, M. A.; Blanco, M. A.; Costales, A.; Sanchez, P. M.; Luana, V. Phys Rev Lett 1999, 83, 1930.
43. Biegler-Konig, F. W.; Bader, R. F. W.; Tang, T.- H. J Comput Chem 1982, 3, 317.
44. Matta, C. F. AIMDELOC01, QCPE0802, QCPE, Indiana University, 2001.
45. Bader, R. F. W.; Legare, D. A. Can J Chem 1992, 70, 657.
46. Amos, R. D. Chem Phys Lett 1980, 73, 602.
47. Fox, D. J. Gaussian, Inc. Personal communication.
48. Wang, J.; Shi, Z.; Boyd, R. J.; Gonzalez, C. A. J Phys Chem 994, 98, 6988.
49. Wang, L. C.; Boyd, R. J. J Chem Phys 1989, 90, 1083.
50. Boyd, R. J.; Wang, L. C. J Comput Chem 1989, 10, 367.
51. Wang, J.; Eriksson, L. A.; Boyd, R. J.; Shi, Z. J Phys Chem 1994, 98, 1844.
52. Buijse, M. A.; Baerends, E. J Mol Phys 2002, 100, 401.
53. Löwdin P. O. Phys Rev 1955, 97, 1474, 1490, 1510.
54. Davidson, E. R. Reduced Density Matrices in Quantum Chemistry; Academic Press: New York, 1976; p 1-7, 97-114.
55. Coleman, A. J.; Yukalov, V. I. Reduced Density Matrices, Coulson' s Challenge; Springer: New York, 2000; p 1-42, 253-277.
56. Cioslowski, J., ed. Many-Electron Densities and Reduced Density Matrices; Kluwer Academic Plenum: Berlin, 2002.
57. Goedecker, S.; Umrigar, C. J Phys Rev Lett 1998, 81, 866.
58. Cioslowski, J.; Pernal, K. J Chem Phys 1999, 111, 3396.
59. Holas, A. Phys Rev 1999, 59, 3454.
60. Davidson, E. R. In: Daudel, R.; Pullman, B. ed. The World of Quantum Chemistry; D. Reidel: Dordrecht, The Netherlands, 1974; p 17-30.
61. Gatz, C. R. Introduction to Quantum Chemistry; Charles E. Merrill: Columbus, OH, 1971; p 183-184.
62. George, D. V. Principles of Quantum Chemistry; Pergamon Press: New York, 1972; p 8-21.
63. Eyring, H.; Walter, J.; Kimball, G. E. Quantum Chemistry' John Wiley & Sons: New York, 1961; p 1-7, 21-47.
64. Bader, R. F. W.; Tang, T.- H.; Tal, Y.; Biegler-Konig, F. W. J Am Chem Soc 1982, 104, 946.
65. Boyd, R. J.; Chio, S. C. J Am Chem Soc 1988, 110, 7299.
66. Boyd, R. J Stud Org Chem Amsterdam 1987, 31, 485.
67. Boyd, R. J.; Chio, S. C. Chem Phys Lett 1986, 129, 62.
68. Knop, O.; Rankin, K. N.; Boyd, R. J. J Phys Chem A 2001, 105, 6522.
69. Knop, O.; Rankin, K. N.; Boyd, R. J. J Phys Chem A 2003, 107, 272.
70. Grimme, S. J Am Chem Soc 1996, 118, 1529.
71. Exner, K.; Schleyer, P. von. R. J Phys Chem A 2001, 105, 3407.
72. Werstiuk, N. H.; Wang Y.- G. J Phys Chem A 2001, 105, 11515.
73. Dobado, J. A.; Martínez-Garcia, H.; Molina Molina, J.; Sundberg, M. R. J Am Chem Soc 2000, 122, 1144.
74. El-Bergmi, R.; Dobado, J. A.; Portal, D.; Molina Molina, J. J Comput Chem 2000, 21, 322.
75. Molina Molina, J.; Dobado, J. A. Theor Chem Acc 2001, 105, 328.
76. Molina Molina, J.; Dobado, J. A.; Heard, G. L.; Bader, R. F. W.; Sundber, M. R. Theor Chem Acc 2001, 105, 365.