The behavior of density functionals with respect to basis set. I. The correlation consistent basis sets

Journal of Chemical Physics

Volumn 121, Issue 16, 2004, Pages 7632-7646

  Wang, Nick X ^a   Wilson, Angela K ^a  

^a UNIVERSITY OF NORTH TEXAS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIZATION ENERGIES; COMPLETE BASIS SET (CBS); DENSITY FUNCTIONAL THEORY (DFT); KOHN-SHAM LIMIT;

APPROXIMATION THEORY; ATOMIZATION; CONVERGENCE OF NUMERICAL METHODS; CORRELATION METHODS; ERROR ANALYSIS; ESTIMATION; EXTRAPOLATION; FREQUENCIES; GRAPH THEORY; OPTIMIZATION;

PROBABILITY DENSITY FUNCTION;

EID: 8344237533     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1792071     Document Type: Article

References (51)

1. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
2. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
3. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572 (1995).
4. A. K. Wilson, T. V. Mourik, and T. H. Dunning, Jr., J. Mol. Struct.: THEOCHEM 388, 339 (1996).
5. A. K. Wilson, D. E. Woon, K. A. Peterson, and T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999).
6. T. Van Mourik and T. H. Dunning, Jr., Int. J. Quantum Chem. 76, 205 (2000).
7. T. H. Dunning, Jr., K. A. Peterson, and A. K. Wilson, J. Chem. Phys. 114, 9244 (2001).
8. K. A. Peterson and T. H. Dunning, Jr., J. Chem. Phys. 117, 10548 (2002).
9. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
10. K. A. Peterson, J. Chem. Phys. 119, 11099 (2003).
11. K. A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys. 119, 11113 (2003).
12. D. Feller, J. Chem. Phys. 96, 6104 (1992).
13. K. A. Peterson, Spectrochim. Acta, Part A 53, 1051 (1997).
14. T. H. Dunning, Jr., J. Phys. Chem. A 104, 9062 (2000).
15. D. Feller, D. A. Dixon, and J. S. Francisco, J. Phys. Chem. A 107, 1064 (2003).
16. A. E. Kemeny, J. S. Francisco, D. A. Dixon, and D. Feller, J. Chem. Phys. 118, 8290 (2003).
17. C. Pak, L. Sari, J. C. Rienstra-Kiracofe, S. S. Wesolowski, L. Horny, Y. Yamaguchi, and H. F. Schaefer III, J. Chem. Phys. 118, 7256 (2003).
18. P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964).
19. W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
20. A. D. Becke, J. Chem. Phys. 119, 2972 (2003).
21. M. A. Watson, N. C. Handy, and A. J. Cohen, J. Chem. Phys. 119, 6475 (2003).
22. Q. Wu and W. Yang, J. Theo. Comp. Chem. 2, 627 (2003).
23. S. Ivanov, S. Hirata, I. Orabowski, and R. J. Bartlett, J. Chem. Phys. 118, 461 (2003).
24. S. Kummel and J. P. Perdew, Phys. Rev. Lett. 90, 043004 (2003).
25. P. A. Denis and O. N. Ventura, Int. J. Quantum Chem. 80, 439 (2000).
26. T. Kupka, B. Ruscic, and R. E. Botto, J. Phys. Chem. A 106, 10396 (2002).
27. J. S. Lee, Phys. Rev. A 68, 043201 (2003).
28. S. Sekusak and G. Frenking, J. Mol. Struct.: THEOCHEM 541, 17 (2001).
29. K. S. Raymond and R. A., J. Comput. Chem. 20, 207 (1999).
30. C. W. Bauschlicher and H. Partridge, Chem. Phys. Lett. 240, 533 (1995).
31. A. D. Boese, J. M. L. Martin, and N. C. Handy, J. Chem. Phys. 119, 3005 (2003).
32. J. M. Martell and J. D. Goddard, J. Phys. Chem. 101, 1927 (1997).
33. D. Cremer, Mol. Phys. 99, 1899 (2001).
34. Y. He and D. Cremer, J. Phys. Chem. A 104, 7679 (2000).
35. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
36. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
37. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
38. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhas, Phys. Rev. B 46, 6671 (1992).
39. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
40. GAUSSIAN98, Revision A. 11, M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian, Inc, Pittsburgh PA, 2001.
41. A. Halkier, T. Helgaker, P. Jogensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson, Chem. Phys. Lett. 286, 243 (1998).
42. When comparing results from BLYP and B3LYP, it should be noted that these functionals do not simply differ in the exchange term. The B3LYP energy expression includes a mixture of LDA correlation, and as a result, B3LYP and BLYP differ in both exchange and correlation.
43. G. Herzberg, Electronic Spectra and Electronic Structure of Polyatomic Molecules (Van Nostrand, New York, 1966).
44. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand, New York, 1979).
45. J. F. Ogilvie, J. Mol. Struct.: THEOCHEM 31, 407 (1976).
46. J. Koput, J. Mol. Spectrosc. 115, 438 (1986).
47. L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamics Properties of Individual Substances, 4th ed. (Hemisphere, New York, 1989).
48. M. Tsuboi and J. Overend, J. Mol. Spectrosc. 52, 256 (1974).
49. J. Demaison, J. Breidung, W. Thiel, and D. Papousek, Struct. Chem. 10, 129 (1999).
50. E. R. Davidson, S. A. Hagstrom, S. J. Chakravorty, V. M. Umar, and C. Froese, Phys. Rev. A 44, 7071 (1991).
51. NIST-JANAF Thermochemical Tables, Phys. Chem. Ref. Data Monograph, 4th Ed., edited by M. W. Chase (American Institute of Physics, Woodbury, New York, 1998).