The Complete Active Space Self-Consistent Field Method and its Applications in Electronic Structure Calculations

AB Initio Methods in Quantum Chemistry - II

Volumn 69, Issue , 2007, Pages 399-445

  Roos, Björn O ^a  

^a CHEMICAL CENTER   (Sweden)

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EID: 85045557400     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9780470142943.ch7     Document Type: Chapter

References (136)

1. Mulliken, R. S., Phys. Rev., 41, 49 (1932).
2. Hartree, D. R., Proc. Camb. Phil. Soc, 24, 89, 111, 426 (1928).
3. Fock, V. Z. Phys., 61, 126 (1930).
4. Koopmans, T. A., Physica, 1, 104 (1933).
5. Roothaan, C. C. J., Rev. Mod. Phys., 32, 179 (1960).
6. Pople, J. A., and Nesbet, R. K., J. Chem. Phys., 22, 571 (1954).
7. Coulson, C. A., and Fischer, I., Phil. Mag., 40, 386 (1949).
8. Lowdin, P.-O., Phys. Rev., 97, 1474 (1955).
9. Lowdin, P.-O., and Shull, H., Phys. Rev., 101, 1730 (1956).
10. Shull, H., J. Chem. Phys., 30, 1405 (1959).
11. Hurley, A. C, Electron Correlation in Small Molecules, Academic Press, London, 1976.
12. Roos, B. O., Taylor, P. R., and Siegbahn, P. E. M., Chem. Phys., 48, 157 (1980).
13. Siegbahn, P. E. M., Almlof, J., Heiberg, A., and Roos, B. O., J. Chem. Phys., 74, 2384 (1981).
14. Roos, B. O., Int. J. Quantum Chem. Sym., 14, 175 (1980).
15. Paldus, J., in Theoretical Chemistry: Advances and Perspectives (Eds H. Eyring and D. G. Henderson), Vol. 2, Academic Press, New York, 1976.
16. Walch, S. P., Bauschlicher, C. W., Jr, Roos, B. O. and Nelin, C. J., Chem. Phys. Lett., 103, 175 (1983).
17. Bondybey, V. E., and English, J. H., Chem. Phys. Lett., 94, 443 (1983).
18. Detrich, J., and Wahl, A. C, in Recent Developments and Applications of Multiconfiguration Hartree-Fock Methods (Ed. M. Dupuis), NRCC Proc. No. 10, Report LBL-12151, Lawrence Berkeley, University of California, Berkeley, CA, 1981.
19. Shavitt, I., Int. J. Quantum Chem. Symp., 11, 133 (1977)
20. Shavitt, I., Int. J. Quantum Chem. Sympibid., 12, 5 (1978).
21. Harris, F. E., and Michels, H. H., Int. J. Quantum Chem. Symp., 1, 329 (1967).
22. Schaefer, H. F., and Harris, F. E., J. Chem. Phys., 48, 4946 (1968).
23. Goddard, W. A., Ill, Phys. Rev., 157, 81 (1967)
24. Ladner, R. C, and Goddard, W. A., Ill, J. Chem. Phys., 51,1073 (1969)
25. Hunt, W. J., Hay, P. J., and Goddard, W. A., Ill, J. Chem. Phys., 57, 738 (1972).
26. Ruedenberg, K., and Sundberg, K. R., in Quantum Science (Eds J.-L. Calais, O. Goscinski, J. Linderberg and Y. Ohrn), Plenum, New York, 1976.
27. Ruedenberg, K., Schmidt, M. W., Gilbert, M. M., and Elbert, S. T., Chem. Phys., 71, 41, 51, 65 (1982).
28. Knowles, P. J., and Werner, H.-J., Chem. Phys. Lett., 115, 259 (1985).
29. Olsen, J, Yeager, D. L., and JØrgensen, P., Adv. Chem. Phys., 54, 1 (1983).
30. Wahl, A. C, and Das, G., in Modern Theoretical Chemistry, Vol. 3, Methods of Electronic Structure Theory (Ed. H. F. Schaefer, III), Plenum, New York, 1977.
31. Grein, F., and Chang, T. C, Chem. Phys. Lett., 12, 44 (1971)
32. Grein, F, and Banerjee, A., Int. J. Quantum Chem. Sym., 9, 147 (1975)
33. J. Chem. Phys., 66, 1054 (1977).
34. Ruedenberg, K., Cheung, L. M., and Elbert, S. T., Int. J. Quantum Chem., 16,1069 (1979) .
35. Levy, B., Thesis, CNRS No.A05271, Paris, 1971
36. Int. J. Quantum Chem., 4, 297 (1970)
37. Chem. Phys. Lett, 4, 17 (1969).
38. Yaffe, L. G., and Goddard, W. A., Ill, Phys. Rev. A, 13, 1682 (1976).
39. Igawa, A., Int. J. Quantum Chem., 28, 203 (1985).
40. Werner, H.-J., and Knowles, P. J., J. Chem. Phys., 82, 5053 (1985).
41. Laaksonen, L., Pyykko, P., and Sundholm, D., Int. J. Quantum Chem., 23,309,319 (1983)
42. Chem. Phys. Lett., 96, 1 (1983).
43. Siegbahn, P. E. M., Blomberg, M. R. A., and Bauschlicher, C. W., Jr, J. Chem. Phys., 81, 2103 (1984).
44. Broch-Mathisen, K., Wahlgren, U., and Pettersson, L. G. M., Chem. Phys. Lett., 104, 336 (1984).
45. Jonsson, B., Roos, B. O., Taylor, P. R., and Siegbahn, P. E. M., J. Chem. Phys., 74, 4566 (1981).
46. Siegbahn, P. E. M., Int. J. Quantum Chem., 23, 1869 (1983).
47. Cernusak, I., Diercksen, G. H. F., and Sadlej, A. J., Chem. Phys., 108, 45 (1986).
48. Lofthus, A., and Krupenie, P. A., J. Phys. Chem. Ref. Data, 6, 113 (1977).
49. Buckingham, A. D., Graham, C, and Williams, J. H., Mol. Phys., 49, 703 (1983).
50. Moshinsky, M., Group Theory and the Many-Body Problem, Gordon and Breach, New York, 1968.
51. Roos, B. O., in Methods of Computational Molecular Physics (Eds G. H. F. Diercksen and S. Wilson), NATO ASI Series, Vol. 113, Reidel, Dordrecht, 1983.
52. JØrgensen, P., and Simons, J., Second Quantization-Based Methods in Quantum-Chemistry, Academic Press, New York, 1981.
53. Levy, B., and Berthier, G., Int. J. Quantum Chem., 2, 307 (1968).
54. Dalgaard, E., and JØrgensen, P., J. Chem. Phys., 69,3833 (1978)
55. Yeager, D. L., and JØrgensen, P., J. Chem. Phys., 71, 755 (1979)
56. Dalgaard, E., Chem. Phys. Lett., 65, 559 (1979).
57. Siegbahn, P. E. M., Heiberg, A., Roos, B. O., and Levy, B., Phys. Scr., 21, 323 (1980) .
58. Wahlgren, U., private communication.
59. Lengsfield, B. H., Ill, J. Chem. Phys., 73, 382 (1980).
60. Jensen, H. J. Aa., and JØrgensen, P., J. Chem. Phys., 80, 1204 1984).
61. Werner, H.-J., and Meyer, W., J. Chem. Phys., 73, 2342 (1980)
62. Werner, H.-J., and Meyer, W., J. Chem. Phys., 74, 5794 (1981).
63. Roos, B., Chem. Phys. Lett., 15, 153 (1972).
64. Lengsfield, B. H., Ill, J. Chem. Phys., 77, 4073 (1982)
65. Lengsfield, B. H., Ill, and Liu, B., J. Phys., 75, 478 (1981).
66. Jensen, H. J. Aa., and Agren, H., Chem. Phys. Lett., 110, 140 (1984).
67. Almlof, J., and Taylor, P. R., in Advanced Theories and Computational Approaches to the Electronic Structure of Molecules (Ed. C. E. Dykstra), NATO ASI Series C, Vol. 133, Reidel, Dordrecht, 1984.
68. Paldus, J., and Boyle, M. J., Phys. Scr., 21, 295 (1980).
69. Paldus, J., J. Chem. Phys., 61, 5321 (1974).
70. Robb, M. A., and Hegarty, D., in Correlated Wave Functions (Ed. V. R. Saunders), Science Research Council, 1978.
71. Siegbahn, P. E. M., Chem. Phys. Lett., 109, 417 (1984).
72. Knowles, P. J., and Handy, N. C, Chem. Phys. Lett., 111, 315 (1984).
73. Hinze, J., J. Chem. Phys., 59, 6424 (1973).
74. Roos, B. O., unpublished results: the AO basis used in these calculations consisted of 12s, 8p and 4d Gaussian functions contracted to 7s, 8p and 4d.
75. Roos, B. O., and Sadlej, A. J., unpublished results: the AO basis set used was 13s, 8p, 3d, 2f, GTOs contracted to 8s, 5p, 2d, If CGTOs.
76. Verhaegen, G., Richards, W. G., and Moser, C. M., J. Chem. Phys., 46,160 (1967).
77. Hay, P. J, Hunt, W. J., and Goddard, W. A., Ill, J. Am. Chem. Soc, 92, 8293 (1972).
78. Huber, K. P., and Herzberg, G., Constants of Diatomic Molecules, Van Nostrand, Princeton, NJ, 1979.
79. Dupuis, M., and Liu, B., J. Chem. Phys., 73, 337 (1980).
80. van Duijneveldt, F. B., IBM Research Report RJ945 (1971).
81. Roos, B. O., and Sadlej, A. J., Chem. Phys., 94, 43 (1985).
82. Blomberg, M. R. A., and Siegbahn, P. E. M, Chem. Phys. Lett., 81, 4 (1981).
83. Davidson, E. R., in The World of Quantum Chemistry (Eds R. Daudel and B., Pullman), Reidel, Dordrecht, 1974.
84. Kraemer, W. P., and Roos, B. O., to be published.
85. Harrison, R. J., and Handy, N. C, Chem. Phys. Lett., 95, 386 (1983).
86. Jaszunski, M., Roos, B. O., and Widmark, P.-O., J. Chem. Phys., 75, 306 (1981).
87. Roos, B. O., Linse, P., Siegbahn, P. E. M., and Blomberg, M. R. A., Chem. Phys., 66, 197 (1982).
88. Meyer, W., and Rosmus, P., J. Chem. Phys., 63, 2356 (1975).
89. Johns, J. W. C, Grimm, F. A., and Porter, R. F., J. Mol. Spectrosc, 22,435 (1967).
90. Blint, R. J., and Goddard, W. A., Ill, Chem. Phys., 3, 297 (1974).
91. McClelland, B. W., Gundersen, G., and Hedberg, K., J. Chem. Phys., 56, 4541 (1972).
92. Kvick, A, McMullan, R. K., and Newton, M. D., J. Chem. Phys., 76, 3754 (1982).
93. Morino, Y., Iijima, T., and Murata, Y., Bull. Chem. Soc. Japan., 33, 46 (1959).
94. Ahlrichs, R., and Keil, F., J. Am. Chem. Soc, 96, 7615 (1974).
95. Snyder, R. G., and Hisatsune, I. C, J. Mol. Spectrosc, 1, 139 (1957)
96. Hisatsune, I. C, J. Phys. Chem., 65, 2249 (1961).
97. Bauschlicher, C. W., Jr, Komornicki, A., and Roos, B. O., J. Am. Chem. Soc, 105, 745 (1983).
98. Froese Fischer, C, Comput. Phys. Commun., 4, 107 (1972).
99. Blomberg M. R. A., Siegbahn, P. E. M., and Roos, B. O., Mol. Phys., 47, 127 (1982).
100. Luthi, H. P., Siegbahn, P. E. M., Almlof, J., Faegri, K., and Heiberg, A., Chem. Phys. Lett., Ill, 1 (1984).
101. Broch Mathisen, K., Wahlgren, U., and Pettersson, L. G. M., Chem. Phys. Lett., 104, 336 (1984).
102. Bauschlicher, C. W., Jr, Nelin, C. J., and Bagus, P. S., J. Chem. Phys., 82, 3265 (1985).
103. Blomberg, M. R. A., Brandemark, U., and Siegbahn, P. E. M., J. Am. Chem. Soc., 105, 5557 (1983).
104. Hotokka, M., Kindstedt, T, Pyykko, P., and Roos, B. O., Mol. Phys., 84, 23 (1984).
105. Blomberg, M. R. A., Brandemark, U., and Siegbahn, P. E. M., J. Am. Chem. Soc., 105, 5557 (1983).
106. Blomberg, M. R. A., and Siegbahn, P. E. M., J. Chem. Phys., 78, 986 (1983).
107. Siegbahn, P. E. M., Blomberg, M. R. A., and Bauschlicher, C. W., Jr, J. Chem. Phys., 81, 1373 (1984).
108. Widmark, P.-O., Roos, B. O., and Siegbahn, P. E. M., J. Phys. Chem., 89, 2180 (1985) .
109. Widmark, P.-O., Sexton, G. J., and Roos, B. O., J. Mol. Struct., 135, 235 (1986).
110. Bauschlicher, C. W., Jr, Walch, S. P., and Siegbahn, P. E. M., J. Chem. Phys., 78, 3347 (1983).
111. Roos, B. O., unpublished results: the CGTO basis used was (F: 14s, 9p, 4d/H: 8s, 4p) contracted to (F: 8s, 6p, 3d/H: 4s, 3p).
112. Dunning, T. H., in Advanced Theories and Computational Approaches to the Electronic Structure of Molecules (Ed. C. E. Dykstra), NATO ASI Series C, Vol. 133, Reidel, Dordrecht, 1984.
113. Blomberg, M. R. A., and Siegbahn, P. E. M., J. Chem. Phys., 78, 5682 (1983).
114. Siegbahn, P. E. M., and Blomberg, M. R. A., Chem. Phys., 87, 189 (1984).
115. Blomberg, M. R. A., Brandemark, U. B., Siegbahn, P. E. M., Broch Mathisen, K., and Karlstrom G., J. Phys. Chem., 89, 2171 (1985).
116. Blomberg, M. R. A., Siegbahn, P. E. M, and Strich, A., Chem. Phys., 97, 287 (1985).
117. Bauschlicher, C. W., Jr, Bagus, P. S., Nelin, C. J., and Roos, B. O., J. Chem. Phys., 85, 354 (1986).
118. Chatt, J., and Duncanson, L. A., J. Chem. Soc, 2939 (1953)
119. Dewar, M. J. S., Bull. Soc. Chim. Fr., 79 (1951).
120. Bagus, P. S., Hermann, K., and Bauschlicher, C. W., Jr, J. Chem. Phys., 80, 4378 (1984).
121. Agren, H., Roos, B. O., Bagus, P. S., Gelius, U., Malmqvist, P.-A., Svensson, S., Maripuu, R., and Siegbahn, K., J. Chem. Phys., 11, 3893 (1982).
122. Malmqvist, P.-A., Svensson, S., and Agren, H., Chem. Phys., 76, 429 (1983).
123. Bagus, P. S., and Roos, B. O., Chem. Phys. Lett., 82, 158 (1981).
124. Malmqvist, P.-A., Agren, H., and Roos, B. O., Chem. Phys. Lett., 98, 444 (1983).
125. Blomberg, M. R. A., Brandemark, U., and Siegbahn, P. E. M., J. Am. Chem. Soc, 105, 5557 (1983).
126. Karlstrom, G., and Roos, B. O., Chem. Phys. Lett., 79, 416 (1981).
127. Karlstrom G., Roos, B. O., and Carlsen, L, J. Am. Chem. Soc, 106, 1557 (1984).
128. Hotokka, M., Roos, B. O., and Siegbahn, P. E. M., J. Am. Chem. Soc, 105, 5263 (1983).
129. Brandemark, U., and Siegbahn, P. E. M., Theor. Chim. Acta, 66, 217 (1984).
130. Diercksen, G. H. F., Roos, B. O., and Sadlej, A. J., Int. J. Quantum Chem. Symp., 17, 265 (1983).
131. Meyer, W., in Modern Theoretical Chemistry, Vol.3, Methods of Electronic Structure Theory (Ed. H. F. Schaefer, III), Plenum, New York, 1977.
132. Werner, H. J., and Reinsch, E. A., J. Chem. Phys., 76, 3144 (1982).
133. Roos, B. O., Linse, P., Siegbahn, P. E. M., and Blomberg, M. R. A., Chem. Phys., 66, 197 (1982).
134. Karlstrom, G., Roos, B. O., and Sadlej, A. J., Chem. Phys. Lett., 86, 374 (1982).
135. Roos, B. O., and Sadlej, A. J., J. Chem. Phys., 76, 5444 (1982).
136. Roos, B. O., and Sadlej, A. J., Chem. Phys., 94, 43 (1985).