Ab initio classical trajectories on the Born-Oppenheimer surface: Updating methods for Hessian-based integrators

Journal of Chemical Physics

Volumn 111, Issue 19, 1999, Pages 8773-8777

  Bakken, Vebjørn ^a,b   Millam, John M ^a   Schlegel, H Bernhard ^a  

^a WAYNE STATE UNIVERSITY   (United States)

^b UNIVERSITY OF OSLO   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000659569     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480224     Document Type: Article

References (22)

1. J. I. Steinfeld, J. S. Francisco, and W. L. Hase, Chemical Kinetics and Dynamics (Prentice Hall, Englewood Cliffs, 1989).
2. For a recent review of ab initio classical trajectory methods and a comparison of Born-Oppenheimer and Car-Parrinello methods see K. Bolton, W. L. Hase, and G. H. Peshlherbe, in Modern Methods for Multidimensional Dynamics Computation in Chemistry, edited by D. L. Thompson (World Scientific, Singapore, 1998), p. 143.
3. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985); M. E. Tuckerman, P. J. Ungar, T. von Rosenvinge, and M. L. Klein, J. Phys. Chem. 100, 12878 (1996) and references therein.
4. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985); M. E. Tuckerman, P. J. Ungar, T. von Rosenvinge, and M. L. Klein, J. Phys. Chem. 100, 12878 (1996) and references therein.
5. C. W. Gear, Numerical Initial Value Problems in Ordinary Differential Equations (Prentice-Hall, Englewood Cliffs, 1971); J. Stoer and R. Bulirsch, Introduction to Numerical Analysis (Springer-Verlag, New York, 1980); W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterlin, Numerical Recipes (Cambridge University Press, Cambridge, 1989).
6. C. W. Gear, Numerical Initial Value Problems in Ordinary Differential Equations (Prentice-Hall, Englewood Cliffs, 1971); J. Stoer and R. Bulirsch, Introduction to Numerical Analysis (Springer-Verlag, New York, 1980); W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterlin, Numerical Recipes (Cambridge University Press, Cambridge, 1989).
7. C. W. Gear, Numerical Initial Value Problems in Ordinary Differential Equations (Prentice-Hall, Englewood Cliffs, 1971); J. Stoer and R. Bulirsch, Introduction to Numerical Analysis (Springer-Verlag, New York, 1980); W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterlin, Numerical Recipes (Cambridge University Press, Cambridge, 1989).
8. T. Helgaker, E. Uggerud, and H. J. A. Jensen, Chem. Phys. Lett. 173, 145 (1990); E. Uggerud and T. Helgaker, J. Am. Chem. Soc. 114, 4265 (1992); H.-H. Bueker, T. Helgaker, K. Ruud, and E. Uggerud, J. Phys. Chem. 100, 15388 (1996); H.-H. Bueker and E, Uggerud, J. Phys. Chem. 99, 5945 (1995); K. Ruud, T. Helgaker, and E. Uggerud, J. Mol. Struct.: THEOCHEM 393, 59 (1997); E. L. Øiestad and E. Uggerud, Int. J. Mass Spectrom. Ion Processes 165, 39 (1997).
9. T. Helgaker, E. Uggerud, and H. J. A. Jensen, Chem. Phys. Lett. 173, 145 (1990); E. Uggerud and T. Helgaker, J. Am. Chem. Soc. 114, 4265 (1992); H.-H. Bueker, T. Helgaker, K. Ruud, and E. Uggerud, J. Phys. Chem. 100, 15388 (1996); H.-H. Bueker and E, Uggerud, J. Phys. Chem. 99, 5945 (1995); K. Ruud, T. Helgaker, and E. Uggerud, J. Mol. Struct.: THEOCHEM 393, 59 (1997); E. L. Øiestad and E. Uggerud, Int. J. Mass Spectrom. Ion Processes 165, 39 (1997).
10. T. Helgaker, E. Uggerud, and H. J. A. Jensen, Chem. Phys. Lett. 173, 145 (1990); E. Uggerud and T. Helgaker, J. Am. Chem. Soc. 114, 4265 (1992); H.-H. Bueker, T. Helgaker, K. Ruud, and E. Uggerud, J. Phys. Chem. 100, 15388 (1996); H.-H. Bueker and E, Uggerud, J. Phys. Chem. 99, 5945 (1995); K. Ruud, T. Helgaker, and E. Uggerud, J. Mol. Struct.: THEOCHEM 393, 59 (1997); E. L. Øiestad and E. Uggerud, Int. J. Mass Spectrom. Ion Processes 165, 39 (1997).
11. T. Helgaker, E. Uggerud, and H. J. A. Jensen, Chem. Phys. Lett. 173, 145 (1990); E. Uggerud and T. Helgaker, J. Am. Chem. Soc. 114, 4265 (1992); H.-H. Bueker, T. Helgaker, K. Ruud, and E. Uggerud, J. Phys. Chem. 100, 15388 (1996); H.-H. Bueker and E, Uggerud, J. Phys. Chem. 99, 5945 (1995); K. Ruud, T. Helgaker, and E. Uggerud, J. Mol. Struct.: THEOCHEM 393, 59 (1997); E. L. Øiestad and E. Uggerud, Int. J. Mass Spectrom. Ion Processes 165, 39 (1997).
12. T. Helgaker, E. Uggerud, and H. J. A. Jensen, Chem. Phys. Lett. 173, 145 (1990); E. Uggerud and T. Helgaker, J. Am. Chem. Soc. 114, 4265 (1992); H.-H. Bueker, T. Helgaker, K. Ruud, and E. Uggerud, J. Phys. Chem. 100, 15388 (1996); H.-H. Bueker and E, Uggerud, J. Phys. Chem. 99, 5945 (1995); K. Ruud, T. Helgaker, and E. Uggerud, J. Mol. Struct.: THEOCHEM 393, 59 (1997); E. L. Øiestad and E. Uggerud, Int. J. Mass Spectrom. Ion Processes 165, 39 (1997).
13. T. Helgaker, E. Uggerud, and H. J. A. Jensen, Chem. Phys. Lett. 173, 145 (1990); E. Uggerud and T. Helgaker, J. Am. Chem. Soc. 114, 4265 (1992); H.-H. Bueker, T. Helgaker, K. Ruud, and E. Uggerud, J. Phys. Chem. 100, 15388 (1996); H.-H. Bueker and E, Uggerud, J. Phys. Chem. 99, 5945 (1995); K. Ruud, T. Helgaker, and E. Uggerud, J. Mol. Struct.: THEOCHEM 393, 59 (1997); E. L. Øiestad and E. Uggerud, Int. J. Mass Spectrom. Ion Processes 165, 39 (1997).
14. J. M. Millam, V. Bakken, W. Chen, W. L. Hase, and H. B. Schlegel, J. Chem. Phys. 111, 3800 (1999); W. Chen, W. L. Hase, and H. B. Schlegel, Chem. Phys. Lett. 228, 436 (1994).
15. J. M. Millam, V. Bakken, W. Chen, W. L. Hase, and H. B. Schlegel, J. Chem. Phys. 111, 3800 (1999); W. Chen, W. L. Hase, and H. B. Schlegel, Chem. Phys. Lett. 228, 436 (1994).
16. H. B. Schlegel, in Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, P. R. Schreiner (Wiley, Chichester, 1998), p. 1136 and references therein; T. Schlick, ibid. p. 1142; H. B. Schlegel, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995), p. 459.
17. H. B. Schlegel, in Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, P. R. Schreiner (Wiley, Chichester, 1998), p. 1136 and references therein; T. Schlick, ibid. p. 1142; H. B. Schlegel, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995), p. 459.
18. H. B. Schlegel, in Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, P. R. Schreiner (Wiley, Chichester, 1998), p. 1136 and references therein; T. Schlick, ibid. p. 1142; H. B. Schlegel, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995), p. 459.
19. R. Fletcher, Practical Methods of Optimization (Wiley, Chichester, 1981); J. E. Dennis and R. B. Schnabel, Numerical Methods for Unconstrained Optimization and Non-Linear Equations (Prentice-Hall, New Jersey, 1983).
20. R. Fletcher, Practical Methods of Optimization (Wiley, Chichester, 1981); J. E. Dennis and R. B. Schnabel, Numerical Methods for Unconstrained Optimization and Non-Linear Equations (Prentice-Hall, New Jersey, 1983).
21. J. M. Bofill, J. Comput. Chem. 15, 1 (1994).
22. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, GAUSSIAN 98 (Gaussian Inc., Pittsburgh, PA, 1998).