Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13-15 elements

Journal of Chemical Physics

Volumn 119, Issue 21, 2003, Pages 11099-11112

  Peterson, Kirk A ^a,b  

^a WASHINGTON STATE UNIVERSITY   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; ATOMS; CHEMICAL BONDS; CONVERGENCE OF NUMERICAL METHODS; CORRELATION METHODS; MOLECULES; POTENTIAL ENERGY; RELATIVITY; SEMICONDUCTING GALLIUM ARSENIDE; SEMICONDUCTING INDIUM COMPOUNDS; SPECTROSCOPY; THALLIUM COMPOUNDS;

ATOMIC ELECTRON AFFINITIES; DIATOMIC MOLECULES; RELATIVISTIC PSEUDOPOTENTIALS; SCHRODINGER EQUATION; VALENCE ELECTRON CORRELATION ENERGIES; WAVE FUNCTION METHOD;

ELECTRON ENERGY LEVELS;

EID: 0347151609     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1622923     Document Type: Article

References (58)

1. K. Jankowski, R. Becherer, P. S. Scharf, H. Schiffer, and R. Ahlrichs, J. Chem. Phys. 82, 1413 (1985).
2. J. Almlöf and P. R. Taylor, J. Chem. Phys. 86, 4070 (1987).
3. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
4. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
5. A. K. Wilson, K. A. Peterson, D. E. Woon, and T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999).
6. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992)
7. D. E. Woon and T. H. Dunning, Jr., ibid. 100, 2975 (1994)
8. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572 (1995).
9. K. A. Peterson and T. H. Dunning, Jr., J. Chem. Phys. 117, 10548 (2002).
10. T. H. Dunning, Jr., J. Phys. Chem. A 104, 9062 (2000)
11. W. Klopper, K. L. Bak, P. Jørgensen J. Olsen, and T. Helgaker, J. Phys. B 32, R103 (1999).
12. M. Dolg, Chem. Phys. Lett. 250, 75 (1996)
13. M. Dolg, J. Chem. Phys. 104, 4061 (1996).
14. T. Leininger, A. Nicklass, H. Stoll, M. Dolg, and P. Schwerdtfeger, J. Chem. Phys. 105, 1052 (1996).
15. B. Metz, M. Schweizer, H. Stoll, M. Dolg, and W. Liu, Theor. Chem. Acc. 104, 22 (2000).
16. B. Metz, H. Stoll, and M. Dolg, J. Chem. Phys. 113, 2563 (2000).
17. K. A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys. 119, 11113 (2003), following paper.
18. C. W. Bauschlicher, Jr., Chem. Phys. Lett. 305, 446 (1999).
19. C. W. Bauschlicher, Jr., J. Phys. Chem. A 103, 6429 (1999).
20. J. M. L. Martin and A. Sundermann, J. Chem. Phys. 114, 3408 (2001).
21. R. Wesendrup, L. Kloo, and P. Schwerdtfeger, Int. J. Mass. Spectrom. 201, 17 (2000)
22. P. Schwerdtfeger, R. Wesendrup, G. E. Moyano, A. J. Sadlej, J. Greif, and F. Hensel, J. Chem. Phys. 115, 7401 (2001).
23. K. A. Peterson, in Recent Advances in Electron Correlation Methodology, edited by A. K. Wilson and K. A. Peterson (American Chemical Society, Washington, D. C., to be published).
24. Y. Osanai, T. Noro, and E. Miyoshi, J. Chem. Phys. 117, 9623 (2002).
25. X. Cao and M. Dolg, J. Chem. Phys. 115, 7348 (2001)
26. X. Cao, M. Dolg, and H. Stoll, ibid. 118, 487 (2003).
27. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipies in FORTRAN: The Art of Scientific Computing, 2nd ed. (Cambridge University Press, Cambridge, 1992).
28. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles with contributions from J. Almlöf, R. D. Amos, A. Bernhardson et al.
29. D. F. Feller and K. Ruedenberg, Theor. Chim. Acta 52, 231 (1979).
30. S. Huzinaga and M. Klobukowski, Chem. Phys. Lett. 212, 260 (1993).
31. G. A. Petersson, S. Zhong, J. A. Montgomery, Jr., and M. J. Frisch, J. Chem. Phys. 118, 1101 (2003).
32. J.-P. Blaudeau, S. R. Brozell, S. Matsika, Z. Zhang, and R. M. Pitzer, Int. J. Quantum Chem. 77, 516 (2000).
33. P. A. Christiansen, J. Chem. Phys. 112, 10070 (2000).
34. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
35. R. J. Gdanitz and R. Ahlrichs, Chem. Phys. Lett. 143, 413 (1988).
36. T. H. Dunning, Jr., K. A. Peterson, and A. K. Wilson, J. Chem. Phys. 114, 9244 (2001).
37. M. Douglas and N. M. Kroll, Ann. Phys. (N.Y.) 82, 89 (1974)
38. G. Jansen and B. A. Hess, Phys. Rev. A 39, 6016 (1989).
39. W. A. de Jong, R. J. Harrison, and D. A. Dixon, J. Chem. Phys. 114, 48 (2001).
40. D. Figgen, W. Müller, M. Schweizer, H. Stoll, and K. A. Peterson, J. Chem. Phys. 118, 4766 (2003).
41. J. L. Dunham, Phys. Rev. 41, 721 (1932).
42. M. Rittby and R. J. Bartlett, J. Phys. Chem. 92, 3033 (1988)
43. G. E. Scuseria, Chem. Phys. Lett. 176, 27 (1991)
44. P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1994).
45. C. E. Moore, Atomic Energy Levels, NSRDS-NBS 35, Office of Standard Reference Data (National Bureau of Standards, Washington, D.C., 1971).
46. P. Schwerdtfeger, T. Fischer, M. Dolg, G. Igel-Mann, A. Nicklass, H. Stoll, and A. Haaland, J. Chem. Phys. 102, 2050 (1995).
47. K. K. Das, H.-P. Liebermann, R. J. Buenker, and G. Hirsch, J. Chem. Phys. 102, 4518 (1995).
48. W. Zou, M. Lin, X. Yang, and B. Zhang, Phys. Chem. Chem. Phys. 5, 1106 (2003).
49. Y. J. Choi, Y.-K. Han, and Y. S. Lee, J. Chem. Phys. 115, 3448 (2001).
50. H. Hotop and W. C. Lineberger, J. Phys. Chem. Ref. Data 14, 731 (1985).
51. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules (Van Nostrand, Princeton, 1979).
52. H. Sontag and R. Weber, J. Mol. Spectrosc. 91, 72 (1982).
53. C. Effantin, A. Topouzkhanian, J. Figuet, J. d'Incan, R. F. Barrow, and J. Verges, J. Phys. B 15, 3829 (1982).
54. J. A. Kerr and D. W. Stocker, in Handbook of Chemistry and Physics (Chemical Rubber Corp., Boca Raton, 1999).
55. A. Jenouvrier, D. Daumont, and B. Pascat, Can. J. Phys. 56, 30 (1978).
56. R. Breidohr, K. D. Setzer, O. Shestakov, E. H. Fink, and W. Zyrnicki, J. Mol. Spectrosc. 166, 471 (1994).
57. F. Ito, T. Nakanago, and H. Jones, J. Mol. Spectrosc. 164, 379 (1994)
58. M. Molski, ibid. 182, 1 (1997).