Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. I. Method

Journal of Chemical Physics

Volumn 119, Issue 18, 2003, Pages 9364-9376

  Ivanic, Joseph ^a  

^a SAIC FREDERICK INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; CALCULATIONS; COMPUTER SOFTWARE; ELECTRON ENERGY LEVELS; FUNCTIONS; OPTIMIZATION; WAVE EQUATIONS;

ELECTRON OCCUPANCIES; MOLECULAR ELECTRONIC WAVE FUNCTIONS; ORBITAL OPTIMIZATION; SELF CONSISTENT FIELD METHOD; SLATER CONDON EXPRESSION;

ELECTRONIC STRUCTURE;

EID: 0345043995     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1615954     Document Type: Article

References (77)

1. J. Ivanic and K. Ruedenberg, Theor. Chem. Acc. 106, 339 (2001).
2. K. Ruedenberg and K. R. Sundberg, in Quantum Science, edited by J-L. Calais, O. Goscinski, J. Lindenberg, and Y. Öhrn (Plenum, New York, 1976), p. 505
3. L. M. Cheung, K. R. Sundberg, and K. Ruedenberg, J. Am. Chem. Soc. 100, 8024 (1978)
4. Int. J. Quantum Chem. 16, 1103 (1979)
5. K. Ruedenberg, M. W. Schmidt, M. M. Gilbert, and S. T. Elbert, Chem. Phys. 71, 41 (1982)
6. 71, 51 (1982)
7. K. Ruedenberg, M. W. Schmidt, M. M. Gilbert, and S. T. Elbert, ibid. 71, 65 (1982)
8. D. F. Feller, M. W. Schmidt, and K. Ruedenberg, J. Am. Chem. Soc. 104, 960 (1982).
9. P. E. H. Siegbahn, A. Heiberg, B. O. Roos, and B. Levy, Phys. Scr. 21, 323 (1980)
10. B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys. 48, 157 (1980)
11. B. O. Roos, Int. J. Quantum Chem. 14, 175 (1980)
12. P. E. M. Siegbahn, J. Almlöf, A. Heiberg, and B. O. Roos, J. Chem. Phys. 74, 2384 (1981).
13. B. O. Roos, Chem. Phys. Lett. 15, 153 (1972).
14. P. J. Knowles and N. C. Handy, Chem. Phys. Lett. 111, 315 (1984)
15. P. J. Knowles and N. C. Handy, Comput. Phys. Commun. 54, 75 (1989).
16. J. Olsen, B. O. Roos, P. Jørgensen, and H. J. A. Jensen, J. Chem. Phys. 89, 2185 (1988)
17. J. Olsen, P. Jørgensen, and J. Simons, Chem. Phys. Lett. 169, 462 (1990).
18. S. Zarrabian, C. R. Sarma, and J. Paldus, Chem. Phys. Lett. 155, 183 (1989)
19. R. J. Harrison and S. Zarrabian, ibid. 158, 393 (1989).
20. G. L. Bendalozzi and S. Evangelisti, J. Chem. Phys. 98, 3141 (1993)
21. Int. J. Quantum Chem. 27, 287 (1993)
22. S. Evangelisti, G. L. Bendalozzi, R. Ansaloni, and E. Rossi, Chem. Phys. Lett. 233, 353 (1995)
23. S. Evangelisti, G. L. Bendalozzi, R. Ansaloni, F. Duri, and E. Rossi, ibid. 252, 437 (1995).
24. C. D. Sherrill and H. F. SchaeferIII, Adv. Quantum Chem. 34, 143 (1999).
25. M. W. Schmidt and M. S. Gordon, Annu. Rev. Phys. Chem. 49, 233 (1998).
26. J. Ivanic and K. Ruedenberg, Theor. Chem. Acc. 107, 220 (2002).
27. Z. Gershgorn and I. Shavitt, Int. J. Quantum Chem. 2, 751 (1968).
28. C. F. Bender and E. R. Davidson, Phys. Rev. 183, 23 (1969)
29. D. Feller and E. R. Davidson, J. Chem. Phys. 90, 1024 (1989).
30. C. F. Bender and H. F. Schaefer, J. Chem. Phys. 55, 4798 (1971)
31. B. R. Brooks and H. F. Schaefer, ibid. 70, 5092 (1979).
32. B. Huron, J. P. Malrieu, and P. Rancurel, J. Chem. Phys. 58, 5745 (1973)
33. S. Evangelisti, J. P. Daudey, and J. P. Malrieu, Chem. Phys. 75, 91 (1983).
34. R. J. Buenker and S. D. Peyerhimoff, Theor. Chim. Acta 35, 33 (1974)
35. 39, 217 (1975)
36. S. Krebs and R. J. Buenker, J. Chem. Phys. 103, 5613 (1995).
37. W. Meyer, in Methods of Electronic Structure Theory, edited by H. F. Schaefer (Plenum, New York 1977) p. 413.
38. P. E. M. Siegbahn, Int. J. Quantum Chem. 18, 1229 (1980).
39. H. J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988)
40. H. J. Werner, in Ab Initio Methods in Quantum Chemistry - II, edited by K. P. Lawley (Wiley, New York, 1987), p. 1.
41. R. J. Harrison, J. Chem. Phys. 94, 5021 (1991).
42. P. J. Knowles, Chem. Phys. Lett. 155, 513 (1989)
43. P.J. Knowles and N.C. Handy, J. Chem. Phys. 91, 2396 (1989).
44. A. O. Mitrushenkov, Chem. Phys. Lett. 217, 559 (1994).
45. J. Pitarch-Ruiz, J. Sanchez-Martin, and D. Maynau, J. Comput. Chem. 23, 1157 (2002).
46. L. G. Yaffe and W. A. Goddard, Phys. Rev. A 13, 1682 (1976)
47. F. W. Bobrowicz and W. A. Goddard, in Methods of Electronic Structure Theory, edited by H. F. Schaefer (Plenum, New York, 1977), p. 79.
48. E. R. Davidson, J. Comput. Phys. 17, 87 (1975).
49. S. Clifford, M. J. Bearpark, and M. A. Robb, Chem. Phys. Lett. 255, 320 (1996).
50. S. P. Walch, C. W. Bauschlicher, Jr., B. O. Roos, and C. J. Nelin, Chem. Phys. Lett. 103, 175 (1983)
51. B. O. Roos, in Ab Initio Methods in Quantum Chemistry - II, edited by K. P. Lawley (Wiley, New York, 1987), p. 399.
52. H. Nakano and K. Hirao, Chem. Phys. Lett. 317, 90 (2000).
53. N. C. Handy, Chem. Phys. Lett. 74, 280 (1980).
54. A. Povill, J. Rubio, and F. Illas, Theor. Chim. Acta 82, 229 (1992)
55. 92, 305 (1995).
56. I. Shavitt, in Methods of Electronic Structure Theory, edited by H. F. Schaefer III (Plenum, New York, 1977), p. 189.
57. G. H. Hardy and E. M. Wright, An Introduction to the Theory of Numbers (Oxford University Press, Oxford, 1938), p. 273.
58. J. C. Slater, Phys. Rev. 34, 1293 (1929)
59. 38, 1109 (1931)
60. E. U. Condon, ibid. 36, 1121 (1930).
61. M. W. Schmidt, K. K. Baldridge, J. A. Boatz et al., J. Comput. Chem. 14, 1347 (1993); www.msg.ameslab.gov/GAMESS/GAMESS.html
62. Program based on the following literature: B. H. Lengsfield III, J. Chem. Phys. 73, 382 (1980)
63. D. R. Yarkony, Chem. Phys. Lett. 77, 634 (1981)
64. Implementation described in: M. Dupuis, P. Mougenot, and J. D. Watts, in Modern Techniques in Computations Chemistry, edited by E. Clementi (ESCOM, Leiden, 1989), Chap. 7.
65. J. Ivanic and K. Ruedenberg, J. Comput. Chem. 24, 1250 (2003).
66. Y. Yamaguchi, Y. Osamura, J. D. Goddard, and H. F. SchaeferIII, A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (Oxford University Press, New York, 1994), Chap. 19.
67. Direct determinant SOCI program implemented within GAMESS, written by J. Ivanic. See GAMESS documentation for more details (Ref. 34).
68. B. Brooks and H. F. Schaefer, J. Chem. Phys. 70, 5092 (1979)
69. B. Brooks, W. Laidig, P. Saxe, N. Handy, and H.F. Schaefer, Phys. Scr. 21, 312 (1980).
70. J. Ivanic, J. Chem. Phys. 119, 9377 (2003) (following paper).
71. T. H. Dunning,Jr., J. Chem. Phys. 90, 1007 (1989).
72. B. O. Roos, Int. J. Quantum Chem. 14, 175 (1980).
73. A. R. Hoy and P. R. Bunker, J. Mol. Spectrosc. 74, 1 (1979).
74. J. M. L. Martin and G. de Oliveira, J. Chem. Phys. 111, 1843 (1999). The value of the atomization energy quoted in this work has been determined by adding the experimental atomization energy to the best available zero-point vibration energy.
75. C. W. Bauschlicher, Jr., Chem. Phys. 72, 880 (1980).
76. J. Almlöf, B. J. Deleeuw, P. R. Taylor, C. W. Bauschlicher, Jr., and P. Siegbahn, Int. J. Quantum Chem. 23, 345 (1989).
77. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 94, 1264 (1991).