On using potential, gradient, and Hessian data in least squares fits of potentials: Application and tests for H2O

Journal of Chemical Physics

Volumn 117, Issue 23, 2002, Pages 10487-10492

  Xie, Tiao ^a   Bowman, Joel M ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON ENERGY LEVELS; LEAST SQUARES APPROXIMATIONS; LINEAR EQUATIONS; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; WATER;

DENSITY FUNCTIONAL THEORY; LEAST-SQUARES FITTING; POTENTIAL ENERGY SURFACE;

MOLECULAR DYNAMICS;

EID: 0037115847     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1520140     Document Type: Article

References (15)

1. G. C. Schatz in Reaction and Molecular Dynamics (Proceedings of the European School on Computational Chemistry, Perugia, Italy, July 1999), edited by A. Lagana and A. Riganelli (Springer, New York, 2000), pp. 15-32.
2. K. Yagi, T. Taketsugu, K. Hirao, and M. S. Gordon, J. Chem. Phys. 113, 1005 (2000).
3. S. Irle and J. M. Bowman, J. Chem. Phys. 113, 8401 (2000).
4. R. P. A. Bettens and M. A. Collins, J. Chem. Phys. 111, 816 (1999).
5. M. Yang, D. H. Zhang, M. A. Collins, and S.-Y. Lee, J. Chem. Phys. 115, 174 (2001).
6. K. Yagi, T. Taketsugu, K. Hirao, and M. S. Gordon, J. Chem. Phys. 116, 3963 (2002).
7. W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. H. Vetterling, Numerical Recipes (Cambridge University Press, Cambridge, 1989).
8. F. Echert and H. J. Werner, Chem. Phys. Lett. 302, 208 (1999).
9. C. S. Ewig et al., J. Comput. Chem. 22, 1782 (2000).
10. H. Partridge and D. W. Schwenke, J. Chem. Phys. 106, 4618 (1997).
11. (a) S. Carter, S. J. Culik, and J. M. Bowman, J. Chem. Phys. 107, 10458 (1997)
12. (b) S. Carter, J. M. Bowman, and N. Handy, Theor. Chem. Acc. 100, 191 (1998)
13. (c) S. Carter, and J. M. Bowman, J. Phys. Chem. 104, 2443 (2000)
14. (d) J. M. Bowman, X. Huang, and S. Carter, Spectrochim. Acta, Part A 58, 839 (2002).
15. M. J. Frisch et al. GAUSSIAN '98, Gaussian, Inc., Pittsburgh, PA, 1998.