Relativistic all-electron two-component self-consistent density functional calculations including one-electron scalar and spin-orbit effects

Journal of Chemical Physics

Volumn 120, Issue 13, 2004, Pages 5875-5881

  Peralta, Juan E ^a   Scuseria, Gustavo E ^a  

^a RICE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DISSOCIATION ENERGY; THERMOCHEMISTRY;

APPROXIMATION THEORY; DISSOCIATION; HAMILTONIANS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PARAMETER ESTIMATION;

NUCLEAR PHYSICS;

EID: 1942470916     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1650309     Document Type: Article

References (66)

1. E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 99, 4597 (1993).
2. R. van Leeuwen, E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 101, 1272 (1994).
3. T. Nakajima and K. Hirao, Chem. Phys. Lett. 302, 383 (1999).
4. M. Douglas and N. M. Kroll, Ann. Phys. (N.Y.) 82, 89 (1974).
5. B. A. Hess, Phys. Rev. A 32, 756 (1985).
6. B. A. Hess, Phys. Rev. A 33, 3742 (1986).
7. G. Jansen and B. A. Hess, Phys. Rev. A 39, 6016 (1989).
8. B. A. Hess and C. M. Marian, in Computational Molecular Spectroscopy, edited by P. Jensen and P. R. Bunker (Wiley, New York, 2000), pp. 169-217.
9. A. Wolf, M. Reiher, and B. A. Hess, Two-Component Methods and the Generalized Douglas-Kroll Transformation, in Relativistic Quantum Chemistry, Vol. 1, edited by P. Sehwerdtfeger (Elsevier, New York, 2002), pp. 625-666.
10. N. Rösch, S. Krüger, M. Mayer, and V. Nasluzov, in Recent Developments and Applications of Modern Density Functional Theory, edited by J. M. Seminario (Elsevier Science, Amsterdam, 1996), p. 947.
11. M. García-Hernández, C. Lauterbach, S. Krüger, A. Matveev, and N. Rösch, J. Comput. Chem. 23, 834 (2002).
12. P. Pyykkö, Chem. Rev. 88, 563 (1988).
13. K. Balasubramanian, Relativistic Effects in Chemistry (Wiley, New York, 1997).
14. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997).
15. J. C. Boettger, Phys. Rev. B 62, 7809 (2000).
16. B. A. Hess and P. Chandra, Phys. Scr. 36, 412 (1987).
17. R. Samzow, B. A. Hess, and G. Jensen, J. Chem. Phys. 96, 1227 (1992).
18. A. Matveev and N. Rösch, J. Chem. Phys. 118, 3997 (2003).
19. T. Nakajima and K. Hirao, J. Chem. Phys. 119, 4105 (2003).
20. S. Faas, J. H. van Lenthe, A. C. Hennum, and J. G. Snijders, J. Chem. Phys. 113, 4052 (2000).
21. E. van Lenthe, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 105, 6505 (1996).
22. M. Mayer, S. Krüger, and N. Rösch, J. Chem. Phys. 115, 4411 (2001).
23. A. Wolf, M. Reiher, and B. A. Hess, J. Chem. Phys. 117, 9215 (2002).
24. T. Nakajima and K. Hirao, J. Chem. Phys. 113, 7786 (2000).
25. U. von Barth and L. Hedin, J. Phys. C 5, 1269 (1972).
26. A. K. Rajagopal and J. Callaway, Phys. Rev. B 7, 1912 (1973).
27. M. V. Ramana and A. K. Rajagopal, Adv. Chem. Phys. 54, 231 (1983).
28. J. Kübler, K.-H. Höck, J. Sticht, and A. R. Williams, J. Phys. F: Met. Phys. 118, 469 (1988).
29. L. Kleinmman, Phys. Rev. B 59, 3314 (1999).
30. T. Van Voorhis and G. E. Scuseria, J. Chem. Phys. 109, 400 (1998).
31. J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003).
32. J. A. Pople, P. M. W. Gill, and B. Johnson, Chem. Phys. Lett. 199, 557 (1992).
33. P. Hafner and W. H. E. Schwarz, Chem. Phys. Lett. 65, 537 (1979).
34. P. Hafner, J. Phys. B 13, 3297 (1980).
35. N. Rösch, Chem. Phys. 80, 1 (1983).
36. H. Fukutome, Int. J. Quantum Chem. 10, 955 (1981).
37. J.-L. Calais, Adv. Quantum Chem. 17, 225 (1985).
38. B. Weiner and B. Trickey, Int. J. Quantum Chem. 69, 451 (1998).
39. GAUSSIAN Development Version, Revision B.07, M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian, Inc., Pittsburgh, PA, 2003.
40. R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, Chem. Phys. Lett. 257, 213 (1996).
41. P. Pulay, Chem. Phys. Lett. 73, 393 (1980); J. Comput. Chem. 3, 556 (1982).
42. P. Pulay, Chem. Phys. Lett. 73, 393 (1980); J. Comput. Chem. 3, 556 (1982).
43. K. N. Kudin, G. E. Scuseria, and E. Cancès, J. Chem. Phys. 116, 8255 (2002).
44. LAPACK 2.0, Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., Courant Institute, Argonne National Lab, and Rice University, 29 February, 1992.
45. G. L. Malli, A. B. F. Da Silva, and Y. Ishikawa, Phys. Rev. A 47, 143 (1993).
46. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
47. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
48. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); 78, 1396 (1997).
49. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); 78, 1396 (1997).
50. J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1997).
51. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999).
52. C. Adamo, G. E. Scuseria, and V. Barone, J. Chem. Phys. 111, 2889 (1999).
53. J. P. Desclaux, At. Data Nucl. Data Tables 12, 311 (1973).
54. M. Iliaš, V. Kellö, L. Visscher, and B. Schimmelpfennig, J. Chem. Phys. 115, 9667 (2001).
55. Y. K. Han, C. Bae, Y. S. Lee, and S. Y. Lee, J. Comput. Chem. 19, 1526 (1998).
56. V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 119, 12129 (2003).
57. T. Ziegler, A. Rauk, and E. J. Baerends, Theor. Chim. Acta 43, 261 (1977).
58. A. D. Becke, A. Savin, and H. Stoll, Theor. Chim. Acta 91, 147 (1995).
59. R. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer, Berlin, 1990).
60. C. Ullrich and W. Kohn, Phys. Rev. Lett. 87, 093001 (2001).
61. S. M. Maximoff, M. Ernzerhof, and G. E. Scuseria, J. Chem. Phys. 120, 2105 (2004).
62. A. D. Becke, J. Chem. Phys. 117, 6935 (2002).
63. L. D. Landau and E. M. Lifshitz, Quantum Mechanics: Non-relativistic Theory (Pergamon, New York, 1977).
64. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 112, 7374 (2000).
65. Y. J. Choi and Y. S. Lee, J. Chem. Phys. 119, 2014 (2003).
66. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure (Van Nostrand, New York, 1979), Vol. 4.