Ornstein-Uhlenbeck diffusion quantum Monte Carlo study on the bond lengths and harmonic frequencies of some first-row diatomic molecules

Journal of Chemical Physics

Volumn 120, Issue 7, 2004, Pages 3185-3188

  Lu, Shih I ^a  

^a FOOYIN UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTER SIMULATION; DIFFUSION; ELECTRONIC STRUCTURE; FLUORINE; FREQUENCIES; HAMILTONIANS; HARMONIC ANALYSIS; HYDROGEN; LITHIUM COMPOUNDS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; NITROGEN; POLYNOMIALS;

CARTESIAN COORDINATES; ORNSTEIN-UHLENBECK DIFFUSION;

QUANTUM THEORY;

EID: 1642351050     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1639370     Document Type: Article

References (30)

1. B. L. Hammond, W. A. Lester, Jr., and P. J. Reynolds, Monte Carlo Methods in Ab Initio Quantum Chemistry (World Scientific, Singapore, 1994).
2. J. B. Anderson, J. Chem. Phys. 63, 1499 (1975).
3. J. B. Anderson, J. Chem. Phys. 65, 4121 (1976).
4. W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001).
5. P. J. Reynolds, D. M. Ceperley, B. J. Alder, and W. A. Lester, Jr., J. Chem. Phys. 77, 5593 (1982).
6. C. J. Umrigar, M. P. Nightingale, and K. J. Runge, J. Chem. Phys. 99, 2865 (1993).
7. A. Lüchow and J. B. Anderson, Annu. Rev. Phys. Chem. 51, 501 (2000).
8. H. Hellmann, Z. Phys. 85, 180 (1933).
9. R. P. Feynman, Phys. Rev. 56, 340 (1939).
10. R. Assaraf and M. Caffarel, Phys. Rev. Lett. 83, 4682 (1999).
11. R. Assaraf and M. Caffarel, J. Chem. Phys. 113, 4028 (2000).
12. M. Casalegno, M. Mella, and A. M. Rappe, J. Chem. Phys. 118, 7193 (2003).
13. J. E. Dennis, Jr. and R. B. Schnabel, Numerical Methods for Unconstrained Optimization and Nonlinear Equations (Prentice-Hall, Englewood Cliffs, 1983).
14. S.-I. Lu, J. Chem. Phys. 120, 14 (2004).
15. S. Y. Leu and C. Y. Mou, J. Chem. Phys. 101, 5910 (1994).
16. S.-I. Lu, J. Chem. Phys. 114, 3898 (2001).
17. S.-I. Lu, Chem. Phys. 287, 297 (2003).
18. S.-I. Lu, J. Chem. Phys. 118, 6152 (2003).
19. S.-I. Lu, J. Chem. Phys. 118, 9528 (2003).
20. S.-I. Lu, Chem. Phys. Lett. 381, 672 (2003).
21. A. C. Hurley, J. Comput. Chem. 9, 75 (1988).
22. A. L. L. East, S. M. Rothstein, and J. Vrbik, J. Chem. Phys. 89, 4880 (1988).
23. V. Bakken, T. Helgaker, W. Klopper, and K. Ruud, Mol. Phys. 96, 653 (1999).
24. B. Foresman and Æ. Frisch, Exploring Chemistry with Electronic Structure Methods, 2nd ed. (Gaussian, Inc., Pittsburgh, 1996).
25. P. Pulay and G. Fogarasi, J. Chem. Phys. 96, 2856 (1992).
26. D. M. Ceperley and M. H. Kalos, in Monte Carlo Methods in Statistical Physics, edited by K. Binder (Springer, Berlin, 1979), pp. 145-194.
27. C. Filippi and C. J. Umrigar, Phys. Rev. B 61, 16291 (2000).
28. M. F. DePasquale, S. M. Rothstein, and J. Vrbik, J. Chem. Phys. 89, 3629 (1988).
29. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 94, Revision E.1 (Gaussian, Inc., Pittsburgh, Pennsylvania, 1995).
30. W. J. Hehre, A Guide to Molecular Mechanics and Quantum Chemical Calculations (Wavefunction, Inc., Irvine, 2003).