Ab initio computation of semiempirical π-electron methods. V. Geometry dependence of Hv π-electron effective integrals

Journal of Chemical Physics

Volumn 105, Issue 4, 1996, Pages 1437-1450

  Martin, Charles H ^a,c   Freed, Karl F ^b  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^b UNIVERSITY OF CHICAGO   (United States)

^c SYRACUSE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0006403131     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472006     Document Type: Article

References (41)

1. K. F. Freed, Chem. Phys. Lett. 13, 181 (1972).
2. K. F. Freed, Acc. Chem. Res. 16, 137 (1983).
3. S. Iwata and K. F. Freed, J. Chem. Phys. 65, 1071 (1976).
4. K. F. Freed, Lect. Notes Chem. 52, 1 (1989).
5. K. F. Freed, in Conceptual Trends in Quantum Chemistry, edited by E. Kayachko and J.-L. Calais (Kluwer, Amsterdam, 1995), Vol. II.
6. K. F. Freed and M. Levy, J. Chem. Phys. 77, 396 (1982).
7. R. A. Harris and L. R. Pratt, J. Chem. Phys. 82, 5084 (1985).
8. R. A. Harris and L. R. Pratt, J. Chem. Phys. 83, 4024 (1985).
9. J. P. Finley, R. K. Chaudhuri, and K. F. Freed, J. Chem. Phys. 103, 4990 (1995).
10. J. P. Finley, R. K. Chaudhuri, and K. F. Freed, Phys. Rev. A (in press).
11. R. L. Graham and K. F. Freed, J. Chem. Phys. 96, 1304 (1992).
12. C. H. Martin, R. L. Graham, and K. F. Freed, J. Chem. Phys. 99, 7833 (1993).
13. C. H. Martin, R. L. Graham, and K. F. Freed, J. Phys. Chem. 98, 3467 (1994).
14. C. H. Martin and K. F. Freed, J. Chem. Phys. 100, 7454 (1994).
15. C. H. Martin and K. F. Freed, J. Chem. Phys. 101, 4011 (1994).
16. C. H. Martin and K. F. Freed, J. Chem. Phys. 101, 5929 (1994).
17. C. H. Martin and K. F. Freed, J. Phys. Chem. 99, 2701 (1995).
18. S. Y. Lee and K. F. Freed, J. Chem. Phys. 104, 3260 (1996).
19. X. C. Wang, Thesis, The University of Chicago.
20. J. E. Stevens, K. F. Freed, M. F. Arendt, and R. L. Graham, J. Chem. Phys. 101, 4832 (1994); J. E. Stevens, R. K. Chaudhuri, and K. F. Freed, J. Chem. Phys. (submitted).
21. J. E. Stevens, K. F. Freed, M. F. Arendt, and R. L. Graham, J. Chem. Phys. 101, 4832 (1994); J. E. Stevens, R. K. Chaudhuri, and K. F. Freed, J. Chem. Phys. (submitted).
22. H. Sun, K. F. Freed, M. F. Herman, and D. L. Yeager, J. Chem. Phys. 72, 4158 (1980).
23. K. F. Freed and M. G. Sheppard, J. Phys. Chem. 86, 2130 (1982).
24. B. H. Brandow, Int. J. Quantum Chem. 15, 207 (1979).
25. M. R. Hoffman, in Modern Electronic Structure Theory, edited by D. R. Yarkony (in press).
26. I. Lindgren, Atomic Many Body Theory (Springer, New York, 1986).
27. K. F. Freed and H. Sun, Israel J. Chem. 19, 99 (1980).
28. B. O. Roos, M. P. Fülscher, P.-Å. Malmqvist, M. Merchán, and L. Serrano-Andrés, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer, Dordrecht, 1995).
29. As implemented in GAUSSIAN 94, Revision B.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1994.
30. J. A. Pople, Int. J. Quantum Chem. 37, 349 (1990).
31. K. Jug. Theor. Chim. Acta 74, 91 (1969).
32. J. N. Murrell and A. J. Harget, Semiempirical SCF MO Theory of Molecules (Wiley, London, 1972).
33. M. C. Zerner, in Reviews In Computational Chemistry, (VCH, New York, 1991), Vol. II.
34. J. T. H. Dunning, J. Chem. Phys. 53, 2823 (1970).
35. C. H. Martin, J. Phys. Chem. (to be published).
36. C. H. Martin, Chem. Phys. Lett. (to be published).
37. W. Thiel, Tetrahedron 44, 7393 (1988).
38. R. R. Birge (private communication).
39. R. Hoffmann, Acc. Chem. Res. 4, 1 (1971).
40. M. D. Newton and N. Sutin, Ann. Rev. Phys. Chem. 35, 437 (1984).
41. L. A. Curtiss, C. A. Naleway, and J. R. Miller, J. Phys. Chem. 97, 4050 (1993).