Development and assessment of new exchange-correlation functionals

Journal of Chemical Physics

Volumn 109, Issue 15, 1998, Pages 6264-6271

  Hamprecht, Fred A ^a   Cohen, Aron J ^a   Tozer, David J ^a   Handy, Nicholas C ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001652762     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477267     Document Type: Article

References (32)

1. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
2. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
3. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
4. 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).
5. A. D. Becke, J. Chem. Phys. 98, 5648 (1993);
6. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
7. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991);
8. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, 106, 1063 (1997).
9. A. D. Becke, J. Chem. Phys. 107, 8554 (1997).
10. D. J. Tozer and N. C. Handy, J. Chem. Phys. 108, 2545 (1998).
11. D. J. Tozer and N. C. Handy, J. Phys. Chem. A 102, 3162 (1998).
12. N. C. Handy and D. J. Tozer, Mol. Phys. 94, 707 (1998).
13. Q. Zhao, R. C. Morrison, and R. G. Parr, Phys. Rev. A 50, 2138 (1994).
14. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. 49, 1691 (1982).
15. J. P. Perdew and K. Burke, Int. J. Quantum Chem. 57, 309 (1996), and references therein.
16. H. Stoll, C. M. E. Pavlidou, and H. Preuss, Theor. Chem. Acc. 49, 143 (1978);
17. H. Stoll, E. Golka, and H. Preuss, 55, 29 (1980).
18. S. J. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
19. M. Filatov and W. Thiel, Phys. Rev. A 57, 189 (1998).
20. See V. Jonas and W. Thiel, J. Chem. Phys. 102, 8474 (1995);
21. M. Torrent, P. Gili, M. Duran, and M. Sola, 104, 9499 (1996);
22. W. Klopper and H. P. Lüthi, Chem. Phys. Lett. 262, 546 (1996);
23. R. J. Bohn and A. Haarland, J. Organomet. Chem. 5, 470 (1966);
24. and references therein.
25. A. J. H. Wachters, J. Chem. Phys. 52, 1033 (1970).
26. P. J. Hay, J. Chem. Phys. 66, 4377 (1977).
27. S. Skokov and R. A. Wheeler, Chem. Phys. Lett. 271, 251 (1997).
28. D. L. Diedrich and J. B. Anderson, Science 258, 786 (1992).
29. C. Musgrave, J. K. Perry, R. C. Merkle, and W. A. Goddard III, Nanotechnology 2, 187 (1991).
30. D. J. Makick, G. A. Petersson, and J. A. Montgomery, Jr., J. Chem. Phys. 108, 5704 (1998).
31. E. Kraka, J. Gauss, and D. Cremer, J. Chem. Phys. 99, 5306 (1993).
32. K. D. Dobbs, D. A. Dixon, and A. Komornicki, J. Chem. Phys. 98, 8852 (1993).