Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing

Journal of Chemical Physics

Volumn 104, Issue 3, 1996, Pages 1040-1046

  Becke, Axel D ^a  

^a QUEEN S UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 11144255959     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.470829     Document Type: Article

References (47)

1. J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, J. Chem. Phys. 90, 5622 (1989);
2. L. A. Curtiss, C. Jones, G. W. Trucks, K. Raghavachari, and J. A. Pople, J. Chem. Phys., ibid. 93, 2537 (1990);
3. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys., ibid. 94, 7221 (1991);
4. P. M. W. Gill, B. G. Johnson, J. A. Pople, and M. J. Frisch, Int. J. Quantum Chem. Quantum Chem. Symp. 26, 319 (1992).
5. A. D. Becke, J. Chem. Phys. 96, 2155 (1992).
6. A. D. Becke, J. Chem. Phys. 97, 9173 (1992).
7. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
8. J. Baker, M. Muir, and J. Andzelm, J. Chem. Phys. 102, 2063 (1995);
9. J. Baker, J. Andzelm, M. Muir, and P. R. Taylor, Chem. Phys. Lett. 237, 53 (1995);
10. J. Baker, M. Muir, J. Andzelm, and A. Scheiner (to be published).
11. GAUSSIAN 92/DFT, Rev. G.2, M. J. Frisch, G. W. Trucks, H.B. Schlegel, P. M. W. Gill, B. G. Johnson, M. W. Wong, J. B. Foresman, M. A. Robb, M. Head-Gordon, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. L. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople (Gaussian, Inc., Pittsburgh, 1993).
12. V. Barone, Chem. Phys. Lett. 226, 392 (1994), and many other papers by the same author.
13. A. D. Becke, Phys. Rev. A. 38, 3098 (1988);
14. A. D. Becke, in The Challenge of d and f Electrons, edited by D. R. Salahub and M. C. Zerner, ACS Symposium Series 394, 165 (1989).
15. R. Colle and O. Salvetti, J. Chem. Phys. 79, 1404 (1983), and references therein.
16. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
17. J. P. Perdew, Phys. Rev. B 33, 8822 (1986);
18. J. P. Perdew, Phys. Rev. B 34, 7406(E) (1986).
19. A. D. Becke, J. Chem. Phys. 88, 1053 (1988).
20. J. P. Perdew, in Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991);
21. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992);
22. J. P. Perdew and Y. Wang (unpublished).
23. A. D. Becke, J. Chem. Phys. 84, 4524 (1986).
24. M. Levy and J. P. Perdew, Int. J. Quantum Chem. 49, 539 (1994).
25. A. D. Becke, Int. J. Quantum Chem. Quantum Chem. Symp. 28, 625 (1994).
26. J. P. Perdew, Int. J. Quantum Chem. Quantum Chem. Symp. 27, 93 (1993).
27. A. D. Becke, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, 1995).
28. H. Stoll, C. M. E. Pavlidou, and H. Preuss, Theor. Chim. Acta 49, 143 (1978).
29. H. Stoll, E. Golka, and H. Preuss, Theor. Chim. Acta 55, 29 (1980).
30. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
31. J. F. Dobson, J. Chem. Phys. 98, 8870 (1993).
32. S. J. Chakravorty, S. R. Gwaltney, E. R. Davidson, F. A. Parpia, and C. Froese Fischer, Phys. Rev. A 47, 3649 (1993).
33. A. D. Becke (unpublished).
34. A. D. Becke, J. Chem. Phys. 88, 2547 (1988);
35. A. D. Becke and R. M. Dickson, J. Chem. Phys. ibid. 89, 2993 (1988);
36. A. D. Becke and R. M. Dickson J. Chem. Phys. ibid. 92, 3610 (1990);
37. A. D. Becke, Int. J. Quantum Chem. Quantum Chem. Symp. 23, 599 (1989).
38. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
39. J. Harris and R. O. Jones, J. Phys. F 4, 1170 (1974);
40. O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13, 4274 (1976);
41. D. C. Langreth and J. P. Perdew, Phys. Rev. B ibid. 15, 2884 (1977);
42. J. Harris, Phys. Rev. A 29, 1648 (1984).
43. R. McWeeny, Rev. Mod. Phys. 32, 335 (1960);
44. R. McWeeny, Int. J. Quantum Chem. Quantum Chem. Symp. 1, 351 (1967);
45. R. McWeeny, Methods of Molecular Quantum Mechanics, 2nd ed. (Academic, London, 1992).
46. J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986).
47. R. Neumann, R. H. Nobes, and N. C. Handy, Mol. Phys. (in press).