Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements

Journal of Chemical Physics

Volumn 119, Issue 21, 2003, Pages 11113-11123

  Peterson, Kirk A ^a,b   Figgen, Detlev ^c   Goll, Erich ^c   Stoll, Hermann ^c   Dolg, Michael ^d  

^a WASHINGTON STATE UNIVERSITY   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF STUTTGART   (Germany)

^d UNIVERSITY OF COLOGNE   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTER AIDED SOFTWARE ENGINEERING; COMPUTER SIMULATION; CONVERGENCE OF NUMERICAL METHODS; CORRELATION METHODS; HAMILTONIANS; MOLECULAR DYNAMICS; POLYNOMIALS; POTENTIAL ENERGY; QUANTUM THEORY; RELATIVITY; SPECTROSCOPY;

DIRAC-COULOMB-BREIT HAMILTONIAN; DIRAC-HARTREE-FOCK DATA; MOLECULAR BENCHMARK CALCULATIONS; MOLECULAR PROPERTIES; RELATIVISTIC PSEUDOPOTENTIALS;

ELECTRON ENERGY LEVELS;

EID: 0346521279     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1622924     Document Type: Article

References (45)

1. K. A. Peterson, J. Chem. Phys. 119, 11099 (2003), preceding paper.
2. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989)
3. D. E. Woon and T. H. Dunning, Jr., ibid. 98, 1358 (1993).
4. A. K. Wilson, K. A. Peterson, D. E. Woon, and T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999).
5. B. Metz, M. Schweizer, H. Stoll, M. Dolg, and W. Liu, Theor. Chem. Acc. 104, 22 (2000)
6. B. Metz, H. Stoll, and M. Dolg, J. Chem. Phys. 113, 2563 (2000).
7. 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).
8. M. Dolg, and B. Metz, supplementary pseudopotential adjustment routines for GRASP (unpublished).
9. O. Büchner and M. Dolg (unpublished).
10. P. Pyykkö and H. Stoll, in Chemical Modelling: Applications and Theory, edited by A. Hinchliffe (Royal Society of Chemistry, Cambridge, 2000), Vol. 1.
11. Molpro, a package of ab initio programs designed by H.-J. Werner and P. J. Knowles, version 2002.6, R. D. Amos, A. Bernhardsson, A. Berning et al.
12. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989)
13. M. Rittby and R. J. Bartlett, J. Phys. Chem. 92, 3033 (1988)
14. G. E. Scuseria, Chem. Phys. Lett. 176, 27 (1991)
15. C. Hampel, K. A. Peterson, and H.-J. Werner, ibid. 1990, 1 (1992).
16. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 100, 1975 (1994).
17. M. Douglas and N. M. Kroll, Ann. Phys. (N.Y.) 82, 89 (1974)
18. G. Jansen and B. A. Hess, Phys. Rev. A 39, 6016 (1989).
19. W. A. de Jong, R. J. Harrison, and D. A. Dixon, J. Chem. Phys. 114, 48 (2001).
20. H. Hotop and W. C. Lineberger, J. Phys. Chem. Ref. Data 14, 731 (1985).
21. A. Kumar and W. J. Meath, Can. J. Chem. 62, 16 (1985).
22. J. E. Rice, P. R. Taylor, T. J. Lee, and J. Almlöf, J. Chem. Phys. 94, 4972 (1991).
23. A. Nicklass, M. Dolg, H. Stoll, and H. Preuss, J. Chem. Phys. 102, 8942 (1995).
24. J. L. Dunham, Phys. Rev. 41, 721 (1932).
25. C. E. Moore, Atomic Energy Levels, NSRDS-NBS 35, Office of Standard Reference Data (National Bureau of Standards, Washington, D.C., 1971).
26. A. K. Wilson and T. H. Dunning, Jr., J. Chem. Phys. 106, 8718 (1997)
27. W. Klopper, K. L. Bak, P. Jørgensen, J. Olsen, and T. Helgaker, J. Phys. B 32, R103 (1999).
28. P. Schwerdtfeger, L. v. Szentpaly, K. Vogel, H. Silberbach, H. Stoll, and H. Preuss, J. Chem. Phys. 84, 1606 (1985)
29. C. Teichteil and M. Pelissier, Chem. Phys. 180, 1 (1994).
30. S. Y. Lee and Y. S. Lee, Chem. Phys. Lett. 187, 302 (1991).
31. L. Visscher and K. G. Dyall, J. Chem. Phys. 104, 9040 (1996).
32. D. Feller, K. A. Peterson, W. A. de Jong, and D. A. Dixon, J. Chem. Phys. 118, 3510 (2003).
33. M. Dolg, Mol. Phys. 88, 1645 (1996).
34. L. Visscher, J. Styszynski, and W. C. Nieuwpoort, J. Chem. Phys. 105, 1987 (1996).
35. J. R. Grover, D. E. Malloy, and J. B. A. Mitchell, J. Chem. Phys. 76, 362 (1982).
36. J. M. L. Martin and A. Sundermann, J. Chem. Phys. 114, 3408 (2001).
37. D. Feller, http://www.emsl.pnl.gov:2080/forms/basisform.html
38. C. Focsa, H. Li, and P. F. Bernath, J. Mol. Spectrosc. 200, 104 (2000).
39. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules (Van Nostrand, Princeton, 1979).
40. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, J. Phys. Chem. Ref. Data Suppl. 14, 1 (1985).
41. J. W. C. Johns, J. Mol. Spectrosc. 106, 124 (1984)
42. H. E. Warner, W. T. Conner, and R. C. Woods, J. Chem. Phys. 81, 5413 (1984).
43. E. P. Hunter and S. G. Lias, J. Phys. Chem. Ref. Data 27, 413 (1998).
44. S. A. Rogers, C. R. Brazier, and P. F. Bernath, J. Chem. Phys. 87, 159 (1987)
45. K. A. Peterson, R. H. Petrmichl, and R. C. Woods, ibid. 95, 2352 (1991).