Computational methods for large molecules

Journal of Molecular Structure: THEOCHEM

Volumn 398-399, Issue , 1997, Pages 1-6

  Thiel, Walter ^a  

^a UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

Analytic derivatives; Hybrid methods; MNDO; Orthogonalization corrections; Semiempirical methods

Indexed keywords

EID: 0342600069     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(97)00039-0     Document Type: Article

References (34)

1. W. Thiel, Adv. Chem. Phys. 93 (1996) 703.
2. D. Bakowies, W. Thiel, J. Am. Chem. Soc. 113 (1991) 3704.
3. D. Bakowies, M. Bühl, W. Thiel, J. Am. Chem. Soc. 117 (1995) 10113.
4. D. Bakowies, M. Bühl, W. Thiel, Chem. Phys. Lett. 247 (1995) 491.
5. R.L. Murry, D.L. Strout, G.K. Odom, G.E. Scuseria, Nature 366 (1993) 665.
6. S. Patchkovskii, W. Thiel, J. Am. Chem. Soc. 118 (1996) 7164.
7. X. Long, R.L. Graham, C. Lee, S. Smithline, J. Chem. Phys. 100 (1994) 7223.
8. E.E.B. Campbell, V. Schyja, R. Ehlich, I.V. Hertel, Phys. Rev. Lett. 70 (1993) 263.
9. M.J.S. Dewar, W. Thiel, J. Am. Chem. Soc. 99 (1977) 4899.
10. M.J.S. Dewar, E. Zoebisch, E.F. Healy, J.J.P. Stewart, J. Am. Chem. Soc. 107 (1985) 3902.
11. J.J.P. Stewart, J. Comput. Chem. 10 (1989) 209, 221.
12. W. Thiel, A.A. Voityuk, Theoret. Chim. Acta 81 (1992) 391.
13. W. Thiel, A.A. Voityuk, Int. J. Quantum Chem. 44 (1992) 807.
14. W. Thiel, A.A. Voityuk, J. Mol. Struct. 313 (1994) 141.
15. W. Thiel, A.A. Voityuk, J. Phys. Chem. 100 (1996) 616.
16. SPARTAN 4.0 (1995), Wavefunction, Irvine, CA, 1995.
17. W. Thiel, A.A. Voityuk, to be published.
18. J.C.W. Lohrenz, W. Thiel, to be published.
19. J.C.W. Lohrenz, T.K. Woo, T. Ziegler, J. Am. Chem. Soc. 117 (1995) 12793.
20. M. Kolb, W. Thiel, J. Comput. Chem. 14 (1993) 775.
21. W. Weber, Ph.D. Thesis, Universität Zürich, 1996.
22. S. de Bruijn, Chem. Phys. Lett. 54 (1978) 399.
23. S. de Bruijn, in: R. Carbo (Ed.), Current Aspects of Quantum Chemistry, Elsevier, Amsterdam, 1982, pp. 251-272.
24. J. Gao, in: K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 7, VCH, New York, 1995, pp. 119-185.
25. D. Bakowies, W. Thiel, J. Phys. Chem. 100 (1996) 10580.
26. D. Bakowies, W. Thiel, J. Comput. Chem. 17 (1996) 87.
27. B.T. Thole, Chem. Phys. 59 (1981) 341.
28. G.P. Ford, B. Wang, J. Comput. Chem. 14 (1993) 1101.
29. A.K. Rappé, W.A. Goddard III, J. Phys. Chem. 95 (1991) 3358.
30. M.J.S. Dewar, J.A. Hashmall, C.G. Venier, J. Am. Chem. Soc. 90 (1968) 1953.
31. M.J.S. Dewar, D.A. Liotard, J. Mol. Struct. (Theochem) 206 (1990) 123.
32. S. Patchkovskii, W. Thiel, Theoret. Chim. Acta 93 (1996) 87.
33. N.C. Handy, H.F. Schaefer, J. Chem. Phys. 81 (1984) 5031.
34. S. Patchkovskii, W. Thiel, J. Comput. Chem. 17 (1996) 1318.