Ab initio geometry optimization for large molecules

Journal of Computational Chemistry

Volumn 18, Issue 12, 1997, Pages 1473-1483

  Eckert, Frank ^a   Pulay, Peter ^a,b   Werner, Hans Joachim ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

^b UNIVERSITY OF ARKANSAS   (United States)

Author keywords

DIIS optimization algorithm; Geometry optimization; Hessian; Natural internal coordinates; Rational function

Indexed keywords

EID: 0001365674     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199709)18:12<1473::AID-JCC5>3.0.CO;2-G     Document Type: Article

References (35)

1. P. Pulay, Adv. Chem. Phys., 69, 241 (1987).
2. 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, Oxford, 1994.
3. P. Jørgensen and J. Simons, Geometrical Derivatives of Energy Surfaces and Molecular Properties, Reidel, Dordrecht, 1981.
4. H. B. Schlegel, Adv. Chem. Phys., 67, 249 (1987).
5. J. D. Head, B. Weiner, and M. C. Zerner, Int. J. Quantum Chem., 33, 177 (1988).
6. J. D. Head and M. C. Zerner, Adv. Quantum Chem., 20, 239 (1989).
7. R. Fletcher, Practical Methods of Optimization, Wiley, Chichester, 1987.
8. A. Banerjee, N. Adams, J. Simons, and R. Shepard, J. Phys. Chem., 89, 52 (1985).
9. J. Baker, J. Comput. Chem., 7, 385 (1986).
10. P. Császár and P. Pulay, J. mol. Struct., 114, 31 (1984).
11. H. B. Schlegel, Theor. Chim. Acta, 66, 333 (1984).
12. T. H. Fischer and J. Almlöf, J. Phys. Chem., 96, 9768 (1992).
13. J. Baker, J. Comput. Chem., 14, 1085 (1993).
14. R. Lindh, A. Bernhardsson, G. Karlström, and P. Å. Malmqvist, Chem. Phys. Lett., 241, 423 (1995).
15. J. Baker and W. J. Hehre, J. Comput. Chem., 12, 606 (1991).
16. P. Pulay, G. Fogarasi, F. Pang, and J. E. Boggs, J. Am. Chem. Soc., 101, 2550 (1979).
17. G. Fogarasi, X. Zhou, P. W. Taylor, and P. Pulay, J. Am. Chem. Soc., 114, 8191 (1992).
18. C. Peng, P. Y. Ayala, H. B. Schlegel, and M. J. Frisch, J. Comput. Chem., 17, 49 (1996).
19. P. Pulay and G. Fogarasi, J. Chem. Phys., 96, 2856 (1991).
20. J. Baker, A. Kessi, and B. Delley, J. Chem. Phys., 105, 192 (1996).
21. P. Jørgensen, P. Swanstram, and D. L. Yeager, J. Chem. Phys., 78, 347 (1983).
22. H.-J. Werner, Adv. Chem. Phys., 69, 1 (1987), and references therein.
23. H. B. Schlegel, J. Comput. Chem., 3, 214 (1982).
24. C. G. Broyden, J. Inst. Math. Appl, 6, 76 (1970).
25. R. Fletcher, Comput. J., 13, 317 (1970).
26. D. Goldfarb, Math. Comp., 24, 23 (1970).
27. D. F. Shanno, Math. Camp., 24, 647 (1970).
28. R. Fletcher and C. M. Reeves, Comput. J., 13, 317 (1970).
29. D. Lu, M. Zhao, and D. G. Truhlar, J. Comput. Chem., 12, 376 (1991).
30. J. Baker, J. Comput. Chem., 13, 241 (1992).
31. E. B. Wilson Jr, J. C. Decius, and P. C. Cross, Molecular Vibrations, McGraw-Hill, New York, 1955.
32. R. Ahlrichs, M. Bär, M. Ehrig, M. Häser, H. Horn, and C. Kölmel, TURBOMOLE, v. 2.1 beta, Biosym Technologies, San Diego, CA, 1992.
33. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles with contributions from J. Almlöf, R. D. Amos, M. J. O. Deegan, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, W. Meyer, M. E, Mura, K. A. Peterson, R. M. Pitzer, H. Stoll, A. J. Stone, P. R. Taylor, and T. Thorsteinsson, Version 96.4, University of Birmingham, UK, 1996.
34. H. B. Schlegel, Int. J. Quantum Chem. Symp., 26, 243 (1992).
35. 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. AlLaham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, 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, and J. A. Pople, Gaussian-94, Revision D.1, Gaussian, Inc., Pittsburgh, PA, 1995.