Quantum Monte Carlo calculations of the dissociation energy of the water dimer

Journal of Chemical Physics

Volumn 125, Issue 10, 2006, Pages

  Benedek, N A ^a   Snook, I K ^a   Towler, M D ^b   Needs, R J ^b  

^a RMIT UNIVERSITY   (Australia)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; DISSOCIATION; HIGH ENERGY PHYSICS; MONOMERS; MONTE CARLO METHODS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

DIFFUSION QUANTUM MONTE CARLO (DMC) CALCULATIONS; HARTREE-FOCK APPROXIMATION (HF); SLATER-JASTROW WAVE FUNCTIONS;

DIMERS;

EID: 33748695821     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2338032     Document Type: Article

References (35)

1. E. M. Mas, R. Bukowski, K. Szalewicz, G. C. Groenenboom, P. E. S. Wormer, and A. van der Avoird, J. Chem. Phys. 113, 6687 (2000).
2. L. A. Curtiss, D. J. Frurip, and M. Blander, J. Chem. Phys. 71, 2703 (1979).
3. W. Klopper, J. G. C. M. van Duijneveldt-van de Rijdt, and F. B. van Duijneveldt, Phys. Chem. Chem. Phys. 2, 2227 (2000).
4. C. Hampel and H. J. Werner, J. Chem. Phys. 104, 6286 (1996).
5. W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001).
6. J. B. Anderson, J. Chem. Phys. 65, 4121 (1976).
7. C. J. Umrigar, M. P. Nightingale, and K. J. Runge, J. Chem. Phys. 99, 2865 (1993).
8. A. Ma, M. D. Towler, N. D. Drummond, and R. J. Needs, J. Chem. Phys. 122, 224322 (2005).
9. R. J. Needs, M. D. Towler, N. D. Drummond, and P. R. C. Kent, Casino Version 1.7.1 User Manual (University of Cambridge, Cambride, 2004).
10. R. J. Jastrow, Phys. Rev. 98, 1479 (1955).
11. N. D. Drummond, M. D. Towler, and R. J. Needs, Phys. Rev. B 70, 235119 (2004).
12. N. D. Drummond and R. J. Needs, Phys. Rev. B 72, 085124 (2005).
13. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
14. M. Mella and J. B. Anderson, J. Chem. Phys. 119, 8225 (2003).
15. P. O. Widmark, P. A. Malmqvist, and B. O. Roos, Theor. Chim. Acta 77, 291 (1990).
16. W. S. Benedict, N. Gailar, and E. K. Plyler. J. Chem. Phys. 24, 1139 (1956).
17. A. Lüchow, J. Anderson, and D. Feller, J. Chem. Phys. 106, 7706 (1997).
18. J. A. Odutola and T. R. Dyke, J. Chem. Phys. 72, 5062 (1980).
19. J. G. C. M. van Duijneveldt-van de Rijdt, and F. B. van Duijneveldt, J. Chem. Phys. 97, 5019 (1992).
20. E. M. Mas and K. Szalewicz, J. Chem. Phys. 104, 7606 (1996).
21. P. O. Åstrand, G. Karlström, A. Engdahl, and B. Nelander, J. Chem. Phys. 102, 3534 (1995).
22. W. Ermler and C. Kern, J. Chem. Phys. 61, 3860 (1974).
23. S. Manten and A. Lüchow, J. Chem. Phys. 115, 5362 (2001).
24. A. Lüchow and R. Fink, J. Chem. Phys. 113, 8457 (2000).
25. C. Diedrich, A. Lüchow, and S. Grimme, J. Chem. Phys. 123, 184106 (2005).
26. J. Grossman, J. Chem. Phys. 117, 1434 (2002).
27. L. Wagner and L. Mitas, Chem. Phys. Lett. 370, 412 (2003).
28. D. Bressanini, G. Morosi, and S. Tarasco, J. Chem. Phys. 123, 204109 (2005).
29. M. Casula, C. Attaccalite, and S. Sorella, J. Chem. Phys. 121, 7110 (2004).
30. M. Bajdich, L. Mitas, G. Drobny, L. K. Wagner, and K. E. Schmidt Phys. Rev. Lett. 96, 130201 (2006).
31. R. P. Feynman and M. Cohen, Phys. Rev. 102, 1189 (1956).
32. A. Halkier, H. Koch, P. Jorgensen, O. Christiansen, I. M. Beck Nielsen, and T. Helgaker, Theor. Chem. Ace. 97, 150 (1997).
33. I. G. Gurtubay, N. D. Drummond, M. D. Towler, and R. J. Needs, J. Chem. Phys. 124, 024318 (2006).
34. H. Müller, W. Kutzelnigg, and J. Noga, Mol. Phys. 92, 535 (1997).
35. D. Feller, C. Boyle, and E. Davidson, J. Chem. Phys. 86, 3424 (1987).