Small-core multiconfiguration-Dirac-Hartree-Fock-adjusted pseudopotentials for post-d main group elements: Application to PbH and PbO

Journal of Chemical Physics

Volumn 113, Issue 7, 2000, Pages 2563-2569

  Metz, Bernhard ^a   Stoll, Hermann ^a   Dolg, Michael ^b  

^a UNIVERSITY OF STUTTGART   (Germany)

^b UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; BISMUTH; GROUND STATE; LEAD; SPECTROSCOPIC ANALYSIS;

PSEUDOPOTENTIALS;

MOLECULAR PHYSICS;

EID: 0034246653     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1305880     Document Type: Article

References (79)

1. T. R. Cundari, M. T. Benson, M. L. Lutz, and S. O. Sommerer, in Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1996), Vol. 8, p. 145.
2. P. Pyykkö and H. Stoll, in R.S.C. Specialist Periodical Reports: Chemical Modelling, Applications and Theory, edited by A. Hinchliffe (RSC, London, in press), Vol. 1.
3. P. Fuentealba, H. Preuss, H. Stoll, and L. v. Szentpály, Chem. Phys. Lett. 89, 418 (1982).
4. M. Dolg, U. Wedig, H. Stoll, and H. Preuss, J. Chem. Phys. 86, 866 (1987).
5. W. Küchle, M. Dolg, H. Stoll, and H. Preuss, Mol. Phys. 74, 1245 (1991).
6. M. Dolg, H. Stoll, H. Preuss, and R. M. Pitzer, J. Phys. Chem. 97, 5852 (1993).
7. B. Metz, M. Schweizer, H. Stoll, M. Dolg, and W. Liu, Theor. Chem. Acc. 104, 22 (2000).
8. A. Nicklass and H. Stoll, Mol. Phys. 86, 317 (1995).
9. P. Schwerdtfeger, Th. Fischer, M. Dolg, G. Igel-Mann, A. Nicklass, H. Stoll, and A. Haaland, J. Chem. Phys. 102, 2050 (1995).
10. T. Leininger, A. Nicklass, H. Stoll, M. Dolg, and P. Schwerdtfeger, J. Chem. Phys. 105, 1052 (1996).
11. R. Llusar, M. Casarrubios, Z. Barandiarán, and L. Seijo, J. Chem. Phys. 105, 5321 (1996).
12. GRASP: atomic numerical MCDHF program package; K. G. Dyall, I. P. Grant, C. T. Johnson, F. A. Parpia, and E. P. Plummer, Comput. Phys. Commun. 55, 425 (1989).
13. (a) M. Dolg and B. Metz, supplementary pseudopotential adjustment routines for GRASP (unpublished);
14. (b) These are available on the web (http:// www.theochem.uni-stuttgart.de/pseudopotentials/).
15. ARGOS, CNVRT, SCFPQ, LSTRN, CGDBG, CIDBG: atomic and molecular spin-orbit CI program package; A. Chang and R. M. Pitzer, J. Am. Chem. Soc. 111, 2500 (1989).
16. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from R. D. Amos et al.; H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988); P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988); C. Hampel, K. Peterson, and H.-J. Werner, ibid. 190. 1 (1992): P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993); M. J. O. Deegan and P. J. Knowles, Chem. Phys. Lett. 227, 321 (1994).
17. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from R. D. Amos et al.; H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988); P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988); C. Hampel, K. Peterson, and H.-J. Werner, ibid. 190. 1 (1992): P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993); M. J. O. Deegan and P. J. Knowles, Chem. Phys. Lett. 227, 321 (1994).
18. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from R. D. Amos et al.; H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988); P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988); C. Hampel, K. Peterson, and H.-J. Werner, ibid. 190. 1 (1992): P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993); M. J. O. Deegan and P. J. Knowles, Chem. Phys. Lett. 227, 321 (1994).
19. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from R. D. Amos et al.; H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988); P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988); C. Hampel, K. Peterson, and H.-J. Werner, ibid. 190. 1 (1992): P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993); M. J. O. Deegan and P. J. Knowles, Chem. Phys. Lett. 227, 321 (1994).
20. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from R. D. Amos et al.; H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988); P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988); C. Hampel, K. Peterson, and H.-J. Werner, ibid. 190. 1 (1992): P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993); M. J. O. Deegan and P. J. Knowles, Chem. Phys. Lett. 227, 321 (1994).
21. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from R. D. Amos et al.; H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988); P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988); C. Hampel, K. Peterson, and H.-J. Werner, ibid. 190. 1 (1992): P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993); M. J. O. Deegan and P. J. Knowles, Chem. Phys. Lett. 227, 321 (1994).
22. RELMOL: atomic and molecular spin-orbit CI program package; M. Dolg (unpublished).
23. C. E. Moore, Atomic Energy Levels, Circular 467, Vol. 3 (National Bureau of Standards, Washington, DC, 1958).
24. Program package TURBOMOLE; R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. 162, 165 (1989).
25. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
26. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
27. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure, Constants of Diatomic Molecules, Vol. 4 (Van Nostrand-Reinhold, Princeton, 1979).
28. W. R. Wadt and P. J. Hay, J. Chem. Phys. 82, 284 (1985).
29. R. B. Ross, J. M. Powers, T. Atashroo, W. C. Ermler, L. A. LaJohn, and P. A. Christiansen, J. Chem. Phys. 93, 6654 (1990).
30. D. A. Chapman. J. Li, K. Balasubramanian, and S. H. Lin, J. Chem. Phys. 88, 3826 (1988).
31. G. A. DiLabio and P. A. Christiansen, J. Chem. Phys. 108, 7527 (1998).
32. C. S. Nash and B. E. Bursten, J. Phys. Chem. A 103, 402 (1999).
33. Y.-K. Han, C. Bae, S. K. Son, and Y. S. Lee, J. Chem. Phys. 112, 2684 (2000).
34. S. A. Wildman, G. A. DiLabio, and P. A. Christiansen, J. Chem. Phys. 107, 9975 (1997).
35. L. Seijo, J. Chem. Phys. 102, 8078 (1995).
36. M. Kleinschmidt and C. M. Marian (private communication).
37. Z. Barandiarán and L. Seijo, J. Chem. Phys. 101, 4049 (1994).
38. K. G. Dyall. J. Chem. Phys. 98, 2191 (1993).
39. E. van Lenthe, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 105, 6505 (1996).
40. A. Nicklass, M. Dolg, H. Stoll, and H. Preuss, J. Chem. Phys. 102, 8942 (1995).
41. T. R. Cundari, M. T. Benson, M. L. Lutz, and S. O. Sommerer, in Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1996), Vol. 8, p. 145.
42. P. Pyykkö and H. Stoll, in R.S.C. Specialist Periodical Reports: Chemical Modelling, Applications and Theory, edited by A. Hinchliffe (RSC, London, in press), Vol. 1.
43. P. Fuenlealba, H. Preuss, H. Stoll, and L. v. Szentpály, Chem. Phys. Lett. 89, 418 (1982).
44. M. Dolg, U. Wedig, H. Stoll, and H. Preuss, J. Chem. Phys. 86, 866 (1987).
45. W. Küchle, M. Dolg, H. Stoll, and H. Preuss, Mol. Phys. 74, 1245 (1991).
46. M. Dolg, H. Stoll, H. Preuss, and R. M. Pitzer, J. Phys. Chem. 97, 5852 (1993).
47. B. Metz, M. Schweizer, H. Stoll, M. Dolg, and W. Liu, Theor. Chem. Acc. 104, 22 (2000).
48. A. Nicklass and H. Stoll, Mol. Phys. 86, 317 (1995).
49. P. Schwerdtfeger, Th. Fischer, M. Dolg, G. Igel-Mann, A. Nicklass, H. Stoll, and A. Haaland, J. Chem. Phys. 102, 2050 (1995).
50. T. Leininger, A. Nicklass, H. Stoll, M. Dolg, and P. Schwerdtfeger, J. Chem. Phys. 105, 1052 (1996).
51. R. Llusar, M. Casarrubios, Z. Barandiarán, and L. Seijo, J. Chem. Phys. 105, 5321 (1996).
52. GRASP: atomic numerical MCDHF program package; K. G. Dyall, I. P. Grant, C. T. Johnson, F. A. Parpia, and E. P. Plummer, Comput. Phys. Commun. 55, 425 (1989).
53. (a) M. Dolg and B. Metz, supplementary pseudopotential adjustment routines for GRASP (unpublished);
54. (b) These are available on the web (http:// www.theochem.uni-stuttgart.de/pseudopotentials/).
55. ARGOS, CNVRT, SCFPQ, LSTRN, CGDBG, CIDBG: atomic and molecular spin-orbit CI program package; A. Chang and R. M. Pitzer, J. Am. Chem. Soc. 111, 2500 (1989).
56. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from R. D. Amos et al.; H.-J. Werner and p. J. Knowles, J. Chem. Phys. 89, 5803 (1988);
57. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988);
58. C. Hampel, K. Peterson, and H.-J. Werner, Chem. Phys. Lett. ibid. 190, 1 (1992);
59. P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993);
60. M. J. O. Deegan and P. J. Knowles, Chem. Phys. Lett. 227, 321 (1994).
61. RELMOL: atomic and molecular spin-orbit CI program package; M. Dolg (unpublished).
62. C. E. Moore, Atomic Energy Levels, Circular 467, Vol. 3 (National Bureau of Standards, Washington, DC, 1958).
63. Program package TURBOMOLE; R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. 162, 165 (1989).
64. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
65. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
66. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure, Constants of Diatomic Molecules, Vol. 4 (Van Nostrand-Reinhold, Princeton, 1979).
67. W. R. Wadt and P. J. Hay, J. Chem. Phys. 82, 284 (1985).
68. R. B. Ross, J. M. Powers, T. Atashroo, W. C. Ermler, L. A. LaJohn, and P. A. Christiansen, J. Chem. Phys. 93, 6654 (1990).
69. D. A. Chapman, J. Li, K. Balasubramanian, and S. H. Lin, J. Chem. Phys. 88, 3826 (1988).
70. G. A. DiLabio and P. A. Christiansen, J. Chem. Phys. 108, 7527 (1998).
71. C. S. Nash and B. E. Bursten, J. Phys. Chem. A 103, 402 (1999).
72. Y.-K. Han, C. Bae, S. K. Son, and Y. S. Lee, J. Chem. Phys. 112, 2684 (2000).
73. S. A. Wildman, G. A. DiLabio, and P. A. Christiansen, J. Chem. Phys. 107, 9975 (1997).
74. L. Seijo, J. Chem. Phys. 102, 8078 (1995).
75. M. Kleinschmidt and C. M. Marian (private communication).
76. Z. Barandiarán and L. Seijo, J. Chem. Phys. 101, 4049 (1994).
77. K. G. Dyall, J. Chem. Phys. 98, 2191 (1993).
78. E. van Lenthe, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 105, 6505 (1996).
79. A. Nicklass, M. Dolg, H. Stoll, and H. Preuss, J. Chem. Phys. 102, 8942 (1995).