Analytical second derivatives of the energy in MNDO methods

Journal of Computational Chemistry

Volumn 17, Issue 11, 1996, Pages 1318-1327

  Patchkovskii, Serguei ^a   Thiel, Walter ^a  

^a UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMISTRY;

ANALYTICAL APPROACH; NUMBER OF ITERATIONS; NUMERICAL APPROACHES; RELIABLE CONVERGENCE; SECOND DERIVATIVES; SECONDARY STORAGE; SEMIEMPIRICAL MNDO; SIMULTANEOUS SOLUTION;

COMPUTATIONAL CHEMISTRY;

EID: 85033843273     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199608)17:11<1318::AID-JCC4>3.0.CO;2-P     Document Type: Article

References (38)

1. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations, Dover Publications, New York, 1980.
2. H. B. Schlegel, Adv. Chem. Phys., 67, 249 (1987).
3. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem., S13, 225 (1979).
4. Y. Osamura, Y. Yamaguchi, P. Saxe, M. A. Vincent, J. F. Gaw, and H. F. Schaefer III, Chem. Phys., 72, 131 (1982).
5. Y. Yamaguchi, Y. Osamura, G. Fitzgerald, and H. F. Schaefer III, J. Chem. Phys., 78, 1607 (1983).
6. N. C. Handy and H. F. Schaefer III, J. Chem. Phys., 81, 5031 (1984).
7. R. J. Harrison, G. B. Fitzgerald, W. D. Laidig, and R. J. Bartlett, Chem. Phys. Lett., 124, 291 (1986).
8. N. C. Handy, R. D. Amos, J. F. Gaw, J. E. Rice, and E. D. Simandiras, Chem. Phys. Lett., 120, 151 (1985).
9. H. F. Schaefer III and Y. Yamaguchi, J. Mol. Struct. (Theochem), 135, 369 (1986).
10. P. Pulay, Adv. Chem. Phys., 69, 241 (1987).
11. P. Jørgensen and J. Simons, Eds., Geometrical Derivatives of Energy Surfaces and Molecular Properties (NATO ASI Series C, Vol. 166), D. Reidel Publishing Co., Dordrecht (1985).
12. Y. Yamaguchi, Y. Osamura, J. D. Goddard, and H. F. Schaefer III, A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory, Oxford University Press, New York (1994).
13. Y. Osamura, Y. Yamaguchi, P. Saxe, D. J. Fox, M. A. Vincent, and H. F. Schaefer III, J. Mol. Struct. (Theochem), 103, 183 (1983).
14. P. Pulay, J. Chem. Phys., 78, 5043 (1983).
15. M. J. S. Dewar and W. Thiel, J. Am. Chem. Soc., 99, 4899, 4907 (1977).
16. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc., 107, 3902 (1985).
17. J. J. P. Stewart, J. Comp. Chem., 10, 209, 221 (1989).
18. W. Thiel and A. A. Voityuk, Theor. Chim. Acta, 81, 391 (1992).
19. W. Thiel and A. A. Voityuk, Int. J. Quantum Chem., 44, 807 (1992).
20. W. Thiel and A. A. Voityuk, J. Phys. Chem., 100, 616 (1996).
21. W. Thiel, Program MNDO94, version 4.0 (1994).
22. C. E. Dykstra and P. G. Jasien, Chem. Phys. Lett., 109, 388 (1984).
23. J. D. Augspurger and C. E. Dykstra, J. Phys. Chem., 95, 9230 (1991).
24. H. F. King and A. Komornicki, J. Chem. Phys., 84, 5645 (1986).
25. J. Gerratt and I. M. Mills, J. Chem. Phys., 49, 1719 (1968).
26. J. A. Pople and R. K. Nesbet, J. Chem. Phys., 22, 571 (1954).
27. C. C. J. Roothaan, Rev. Mod. Phys., 23, 69 (1951).
28. P. Pulay, Mol. Phys., 17, 197 (1969).
29. J. L. Dodds, R. McWeeny, and A. J. Sadley, Mol. Phys., 34, 1779 (1977).
30. M. J. S. Dewar and W. Thiel, Theor. Chim. Acta, 46, 89 (1977).
31. W. Thiel, J. Am. Chem. Soc., 103, 1413 (1981).
32. S. Wolfram, Mathematica, 2nd ed., Addison-Wesley, Redwood City, CA (1991).
33. J. Lipiński and J. Leszczyński, Int. J. Quantum Chem., 22, 253 (1982).
34. P. E. S. Wormer, F. Visser, and J. Paldus, J. Comput. Phys., 48, 23 (1982).
35. M. J. S. Dewar and D. A. Liotard, J. Mol. Struct. (Theochem), 206, 123 (1990).
36. R. Barrett, M. Berry, T. Chan, J. Demmel, J. Donato, J. Dongarra, V. Eijkhout, R. Pozo, C. Romine, and H. van der Vorst, Templates for the Solution of Linear Systems: Building Blocks for Iterative Methods, SIAM Publications, Philadelphia, PA (1994).
37. K. Wolinski, J. F. Hinton, and P. Pulay, J. Am. Chem. Soc., 112, 8251 (1990).
38. E. Anderson, Z. Bai, C. Bischof, J. Demmel, J. Dongarra, J. Du Croz, A. Greenbaum, S. Hammarling, A. McKenney, S. Ostrouchov, and D. Sorensen, LAPACK Users' Guide, SIAM Publications, Philadelphia, PA (1992).