On the restricted step method coupled with the augmented Hessian for the search of stationary points of any continuous function

International Journal of Quantum Chemistry

Volumn 62, Issue 2, 1997, Pages 153-165

  Anglada, Josep Maria ^a   Bofill, Josep Maria ^b  

^a DEPT OF ENVIRONMENTAL CHEMISTRY   (Spain)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000003647     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1997)62:2<153::AID-QUA3>3.0.CO;2-V     Document Type: Article

References (37)

1. R. Fletcher, in Practical Methods of Optimization (Wiley, New York, 1987), and references therein.
2. S. Bell, J. S. Crighton, and R. Fletcher, Chem. Phys. Lett. 82, 122 (1981).
3. C. J. Cerjan and W. H. Miller, J. Chem. Phys. 75, 2800 (1981).
4. H. B. Schlegel, J. Comput. Chem. 3, 214 (1982).
5. A. Banerjee, N. Adams, J. Simons, and R. Shepard, J. Phys. Chem. 89, 52 (1985).
6. J. Baker, J. Comput. Chem. 7, 385 (1986).
7. P. Culot, G. Dive, V. H. Nguyen, and J. M. Ghuysen, Theor. Chim. Acta 82, 189 (1992); see also T. Helgaker, Chem. Phys. Lett. 182, 503 (1991).
8. P. Culot, G. Dive, V. H. Nguyen, and J. M. Ghuysen, Theor. Chim. Acta 82, 189 (1992); see also T. Helgaker, Chem. Phys. Lett. 182, 503 (1991).
9. J. M. Bofill, J. Comput. Chem. 15, 1 (1994).
10. B. H. Lengsfield III, J. Chem. Phys. 73, 382 (1980).
11. R. Shepard, I. Shavitt, and D. L. Yeager, J. Chem. Phys. 78, 347 (1983).
12. H. J. Aa. Jensen and P. Jørgensen, J. Chem. Phys. 80, 1204 (1984).
13. R. Shepard, in Ab Initio Methods in Quantum Chemistry, K. P. Lowley, Ed. (Wiley, New York, 1987), p. 63.
14. Yu, G. Khait, A. I. Panin, and A. S. Averyanov, Int. J. Quantum Chem. 54, 329 (1995).
15. J. T. Golab, D. L. Yeager, and P. Jørgensen, Chem. Phys. 78, 175 (1983).
16. J. M. Bofill, J. Mol. Mod. 1, 11 (1995).
17. M. D. Hebden, AERE Harwell Rep. TP515 (1973).
18. P. O. Löwdin, J. Mol. Spectrosc. 10, 12 (1963).
19. A. L. Cauchy, in Cours d'Analyse de L'Ecole Polytechnique. Oeuvres Complètes (1821), Vols. 2 and 3 (Gauthier-Villars, Paris); H. Weyl, Math. Ann. 71, 441 (1912); B. N. Parlett, in The Symmetric Eigenvalue Problem (Prentice Hall, Englewood Cliffs, NJ, 1980).
20. A. L. Cauchy, in Cours d'Analyse de L'Ecole Polytechnique. Oeuvres Complètes (1821), Vols. 2 and 3 (Gauthier-Villars, Paris); H. Weyl, Math. Ann. 71, 441 (1912); B. N. Parlett, in The Symmetric Eigenvalue Problem (Prentice Hall, Englewood Cliffs, NJ, 1980).
21. A. L. Cauchy, in Cours d'Analyse de L'Ecole Polytechnique. Oeuvres Complètes (1821), Vols. 2 and 3 (Gauthier-Villars, Paris); H. Weyl, Math. Ann. 71, 441 (1912); B. N. Parlett, in The Symmetric Eigenvalue Problem (Prentice Hall, Englewood Cliffs, NJ, 1980).
22. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985).
23. J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc. 102, 939 (1980).
24. J. M. Bofill and M. Comajuan, J. Comput. Chem. 16, 1326 (1995).
25. MOPAC program, local version.
26. M. Dupuis, D. Spangler, and J. J. Wendoloski, Nat. Resour. Comp. Chem. Softw. Cat. 1, QG01 (1980); extended by M. W. Schmidt and S. T. Elbert (1992).
27. W. J. Bouma, R. H. Nobes, L. Radom, and C. E. Woodward, J. Org. Chem. 47, 1869 (1982).
28. R. Krishnan, M. J. Frisch, J. A. Pople, and P. von R. Schleyer, Chem. Phys. Lett. 79, 408 (1981).
29. S. Schröder and W. Thiel, J. Am. Chem. Soc. 107, 4422 (1985).
30. W. W. Schoeller, J. Org. Chem. 45, 2161 (1980).
31. P. B. Shevlin and M. L. McKee, J. Am. Chem. Soc. 90, 1485 (1968).
32. Y. Osamura, H. F. Schaefer III, M. Dupuis, and W. A. Lester Jr., J. Chem. Phys. 75, 5828 (1981).
33. G. C. Broyden, J. Inst. Math. Appl. 6, 76, 222 (1970); R. Fletcher, Comput. J. 13, 317 (1970); D. Goldfarb, Math. Comput. 24, 23 (1970); D. F. Shanno, Math. Comput. 24, 647 (1970).
34. G. C. Broyden, J. Inst. Math. Appl. 6, 76, 222 (1970); R. Fletcher, Comput. J. 13, 317 (1970); D. Goldfarb, Math. Comput. 24, 23 (1970); D. F. Shanno, Math. Comput. 24, 647 (1970).
35. G. C. Broyden, J. Inst. Math. Appl. 6, 76, 222 (1970); R. Fletcher, Comput. J. 13, 317 (1970); D. Goldfarb, Math. Comput. 24, 23 (1970); D. F. Shanno, Math. Comput. 24, 647 (1970).
36. G. C. Broyden, J. Inst. Math. Appl. 6, 76, 222 (1970); R. Fletcher, Comput. J. 13, 317 (1970); D. Goldfarb, Math. Comput. 24, 23 (1970); D. F. Shanno, Math. Comput. 24, 647 (1970).
37. J. Breulet and H. F. Schaefer III, J. Am. Chem. Soc. 106, 1221 (1984).