Geometry optimization of atomic microclusters using inverse-power distance coordinates

Journal of Chemical Physics

Volumn 105, Issue 24, 1996, Pages 11100-11107

  Baker, Jon ^a   Pulay, Peter ^a  

^a UNIVERSITY OF ARKANSAS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ARGON; CONVERGENCE OF NUMERICAL METHODS; EIGENVALUES AND EIGENFUNCTIONS; GEOMETRY; ITERATIVE METHODS; MATHEMATICAL TRANSFORMATIONS; OPTIMIZATION; POLYNOMIALS;

ATOMIC MICROCLUSTERS; CARTESIAN COORDINATES; INVERSE POWER DISTANCE COORDINATES; LENNARD-JONES POTENTIAL; NATURAL INTERNAL COORDINATES;

ATOMS;

EID: 0030417813     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472911     Document Type: Article

References (17)

1. P. Pulay, G. Fogarasi, F. Pang, and J. E. Boggs, J. Am. Chem. Soc. 101, 2550 (1979).
2. G. Fogarasi, X. Zhou, P. W. Taylor, and P. Pulay, J. Am. Chem. Soc. 114, 8191 (1992).
3. J. Baker, A. Kessi, and B. Delley, J. Chem. Phys. 105, 192 (1996).
4. G. Simons, R. G. Parr, and J. M. Finlan, J. Chem. Phys. 59, 3229 (1973).
5. R. D. Huffacker, J. Chem. Phys. 64, 3175 (1976).
6. P. Pulay and G. Fogarasi, J. Chem. Phys. 96, 2856 (1992).
7. J. E. Lennard-Jones, Proc. R. Soc. London, Ser. A 106, 463 (1924).
8. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations (McGraw-Hill, New York, 1955).
9. C. Peng, P. Y. Ayala, H. B. Schlegel, and M. J. Frisch, J. Comput. Chem. 17, 49 (1996).
10. R. Fletcher, Practical Methods of Optimization Vol. 1, Unconstrained Optimization (Wiley, New York, 1981).
11. G. C. Maitland, M. Rigby, E. B. Smith, and W. A. Wakeham, Intermolecular Forces (Clarendon, Oxford, 1981).
12. C. D. Maranas and C. A. Floudas, J. Chem. Phys. 97, 7667 (1992).
13. J. Baker, J. Comput. Chem. 7, 385 (1986).
14. J. Baker and F. Chan, J. Comput. Chem. 17, 888 (1996).
15. S. Kirkpatrick, C. D. Gelatt, and M. P. Vecchi, Science 220, 671 (1983).
16. P. Pulay and G. Fogarasi, Journal (to be published).
17. J. A. Pople, K. Raghavachari, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem. Symp. 13, 225 (1979).