A discussion of some problems associated with the quantum mechanical treatment of open-shell molecules

Advances in Chemical Physics

Volumn 125, Issue , 2003, Pages 101-146

  Stanton, John F ^a   Gauss, Jürgen ^b  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^b JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748349486     PISSN: 00652385     EISSN: None     Source Type: Book Series    
DOI: 10.1002/0471428027.ch2     Document Type: Article

References (274)

1. I. Shavitt, in The Electronic Structure of Atoms and Molecules, H. F. Schaefer, ed., Addison- Wesley, Reading, MA, 1972.
2. For an up-to-date overview of developments in the field of MRCI methods, see H. Lischka, R. Shepard, R. M. Pitzer, I. Shavitt, M. Dallos, T. Mü ller, P. G. Szalay,M. Seth, G. S. Kedziora, S. Yabjshita, and Z. Zhang, Phys. Chem. Chem. Phys. 3, 664 (2001).
3. R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981)
4. D. Cremer, in Encyclopedia of Computational Chemistry, P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. Kollman, H. F. Schaefer, and P. R. Schreiner, eds., JohnWiley & Sons, New York, 1998.\
5. R. J. Bartlett, in Modern Electronic Structure Theory, Part II, D. R. Yarkony, ed., World Scientific, Singapore, 1995.
6. T. J. Lee and G. E. Scuseria, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, S. R. Langhoff, ed., Kluwer, Dordrecht, 1995.
7. J. Gauss, in Encyclopedia of Computational Chemistry, P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. Kollman, H. F. Schaefer, and P. R. Schreiner, eds., JohnWiley & Sons, New York, 1998.
8. T. D. Crawford and H. F. Schaefer, Rev. Comp. Chem. 14, 33 (2000).
9. P. Pulay, Mol. Phys. 17, 197 (1969).
10. B. R. Brooks,W. D. Laidig, P. Saxe, J. D. Goddard, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 72, 4652 (1980).
11. R. Krishnan, H. B. Schlegel, and J. A. Pople, J. Chem. Phys. 72, 4654 (1980).
12. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem. S13, 255 (1979).
13. G. Fitzgerald, R. Harrison, W. D. Laidig, and R. J. Bartlett, J. Chem. Phys. 82, 4379 (1985).
14. J. Gauss and D. Cremer, Chem. Phys. Lett. 138, 131 (1987).
15. I. L. Alberts and N. C. Handy, J. Chem. Phys. 89, 2107 (1987).
16. E. A. Salter, G. W. Trucks, G. Fitzgerald, and R. J. Bartlett, Chem. Phys. Lett. 141, 61 (1987).
17. J. Gauss and D. Cremer, Chem. Phys. Lett. 153, 303 (1988).
18. J. D. Watts, G. W. Trucks, and R. J. Bartlett, Chem. Phys. Lett. 164, 502 (1989).
19. N. C. Handy, R. D. Amos, J. F. Gaw, J. E. Rice, E. D. Simandiras, T. J. Lee, R. J. Harrison,W. D. Laidig, G. B. Fitzgerald, and R. J. Bartlett, in Geometrical Derivatives of Energy Surfaces and Molecular Properties, P. Jørgensen and J. Simons, eds., Reidel, Dordrecht, 1986.
20. N. C. Handy, R. D. Amos, J. F. Gaw, J. E. Rice, and E. D. Simandiras, Chem. Phys. Lett. 120, 151 (1985).
21. R. J. Harrison, G. B. Fitzgerald, W. D. Laidig, and R. J. Bartlett, Chem. Phys. Lett. 124, 291 (1986).
22. J. Gauss, Chem. Phys. Lett. 191, 614 (1992).
23. J. Gauss, J. Chem. Phys. 99, 3629 (1993).
24. J. Gauss, Chem. Phys. Lett. 229, 198 (1994).
25. P. Jørgensen and T. U. Helgaker, J. Chem. Phys. 89, 1560 (1988).
26. P. Jørgensen and J. Simons, J. Chem. Phys. 79, 334 (1983).
27. R. J. Bartlett, in Geometrical Derivatives of Energy Surfaces and Molecular Properties, P. Jørgensen and J. Simons, eds., Reidel, Dordrecht, 1986.
28. A. C. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee, and H. F. Schaefer, J. Chem. Phys. 87, 5361 (1987).
29. E. A. Salter, G. W Trucks, and R. J. Bartlett, J. Chem. Phys. 90, 1752 (1989).
30. J. Gauss and J. F. Stanton, J. Chem. Phys. 103, 3561 (1995).
31. J. Gauss and J. F. Stanton, J. Chem. Phys. 102, 251 (1995).
32. J. Gauss and J. F. Stanton, J. Chem. Phys. 104, 2574 (1996).
33. J. F. Stanton and J. Gauss, in Recent Advances in Coupled-Cluster Methods, R. J. Bartlett, ed., World Scientific Publishing, Singapore, 1997.
34. J. Gauss and J. F. Stanton, Chem. Phys. Lett. 276, 70 (1997).
35. P. G. Szalay, J. Gauss, and J. F. Stanton, Theor. Chim. Acc. 100, 5 (1998).
36. J. Gauss and J. F. Stanton, J. Chem. Phys. 116, 1773 (2002).
37. J. Gauss, J. Chem. Phys. 116, 4773 (2002).
38. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987).
39. G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 152, 382 (1988).
40. J. D. Watts and R. J. Bartlett, J. Chem. Phys. 93, 6104 (1990).
41. For an overview, see: R. J. Bartlett, in Nonlinear Optical Materials, S. Karna, ed., American Chemical Society, Washington, D. C., 1996, pp. 23-57.
42. J. Gauss, O. Christiansen, and J. F. Stanton, Chem. Phys. Lett. 296, 117 (1998).
43. J. Gauss and J. F. Stanton, Adv. Chem. Phys., 123, 355 (2002).
44. A. A. Auer and J. Gauss, J. Chem. Phys. 115, 1619 (2001) and references therein.
45. See, for example, B. H. Lengsfield and D. R. Yarkony, Electronic structure aspects of nonadiabatic processes in polyatomic systems, in Modern Electronic Structure Theory, D. R. Yarkony, ed., World Scientific, Singapore, 1995, p. 642.
46. D. Feller, J. Chem. Phys. 96, 6104 (1992).
47. S. S. Xantheas and T. H. Dunning, Jr., J. Phys. Chem. 97, 18 (1993).
48. J. M. L. Martin, Chem. Phys. Lett. 259, 669 (1996).
49. A. K. Wilson and T. H. Dunning, Jr., J. Chem. Phys. 106, 8718 (1997).
50. A. Halkier, T. Helgaker, P. Jorgensen,W. Klopper, H. Koch, J. Olson and A. K. Wilson, Chem. Phys. Lett. 286, 243 (1998).
51. K. A. Peterson, D. E. Woon, and T. H. Dunning, Jr., J. Chem. Phys. 100, 7410 (1994).
52. D. G. Truhlar, Chem. Phys. Lett. 294, 45 (1998).
53. Y.-Y. Chuang and D. G. Truhlar, J. Phys. Chem. A 103, 651 (1999).
54. C. Schwartz, Phys. Rev. 126, 1015 (1962).
55. S. L. Mielke, B. C. Garrett, and K. A. Peterson, J. Chem. Phys. 111, 3806 (1999).
56. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
57. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
58. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572 (1995).
59. K. A. Peterson, preprint.
60. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic-Structure Theory, Wiley, New York, 2000.
61. K. Wenzel, K. Szalewicz, J. G. Zabolitzky, B. Jeziorski, and H. J. Monkhorst, J. Chem. Phys. 85, 3964 (1986).
62. P. M. Kozlowski, and L. Adamowicz, J. Chem. Phys. 95, 6681 (1991).
63. P. M. Kozlowski and L. Adamowicz, J. Comput. Chem. 13, 602 (1992).
64. E. Schwegler, P. M. Kozlowski, and L. Adamowicz, J. Comput. Chem. 14, 566 (1993).
65. B. J. Persson and P. R. Taylor, J. Chem. Phys. 105, 5915 (1996).
66. B. J. Persson and P. R. Taylor, Theor. Chem. Acc. 97, 240 (1997).
67. W. Klopper, in Modern Methods and Algorithms of Quantum Chemistry, J. Grotendorst, ed., John von Neumann Institute for Computing, Jülich, 2000, pp. 153-201.
68. W. Klopper and W. Kutzelnigg, J. Mol. Struct. (Theochem.) 135, 339 (1986).
69. W. Klopper and W. Kutzelnigg, Chem. Phys. Lett. 134, 17 (1987).
70. J. Noga, W. Kutzelnigg, and W. Klopper, Chem. Phys. Lett. 199, 497 (1992).
71. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
72. R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990).
73. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 108, 9221 (1998).
74. J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, J. Chem. Phys. 90, 5622 (1989).
75. L. A. Curtiss, K. Raghavachari, G.W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
76. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).
77. J. M. L. Martin, J. Chem. Phys. 111, 1843 (1999).
78. J. A. Montgomery, Jr., J.W. Ochterski, and G. A. Petersson, J. Chem. Phys. 101, 5900 (1994).
79. J. W. Ochterski, G. A. Petersson, and J. A. Montgomery, Jr., J. Chem. Phys. 104, 2598 (1996).
80. J. A. Montgomery, Jr., M. J. Frisch, J. W. Ochterski, and G. A. Petersson, J. Chem. Phys. 110, 2822 (1999).
81. J. B. Anderson, Rev. Comp. Chem. 13, 133 (1999).
82. W. A. Lester, Jr., and R. N. Barnett, in Encyclopedia of Computational Chemistry, Vol. 3, P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner, eds., John Wiley & Sons, Chichester, 1998, p. 1735.
83. W. A. Lester, Jr., ed., Recent Advances in Quantum Monte Carlo Methods, World Scientific, Singapore, 1997.
84. See, for example, K. A. Peterson and T. H. Dunning, Jr., J. Chem. Phys. 106, 4119 (1997).
85. C. Hampel and H.-J. Werner, J. Chem. Phys. 104, 6286 (1996).
86. M. Schütz and H.-J. Werner, J. Chem. Phys. 114, 661 (2001).
87. M. Schütz, J. Chem. Phys. 116, 8772 (2002).
88. S. Saebø and P. Pulay, Annu. Rev. Phys. Chem. 44, 213 (1993).
89. M. Schütz, J. Chem. Phys. 113, 9986 (2000).
90. M. Musial, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 116, 4382 (2002).
91. J. Olsen, J. Chem. Phys. 113, 7140 (2000).
92. S. Hirata, M. Nooijen, and R. J. Bartlett, Chem. Phys. Lett. 326, 255 (2000).
93. M. Kallay and P. R. Surjan, J. Chem. Phys. 113, 1359 (2000).
94. P. O. Löwdin, Rev. Mod. Phys. 35, 496 (1963).
95. E. R. Davidson and W. D. Borden, J. Phys. Chem. 87, 4783 (1983).
96. D. J. Thouless, The Quantum Mechanics of Many-Body Systems, Academic Press, New York, 1961, p. 126.
97. J. Paldus and J. Cizek, J. Chem. Phys. 47, 3976 (1967).
98. H. Fukutome, Int. J. Quantum Chem. 20, 955 (1981).
99. J. Noga and P. Valiron, Chem. Phys. Lett. 324, 166 (2000).
100. H. Reisler, personal communication.
101. C. M. Dobson, G. B. Ellison, A. F. Tuck, and V. Vaida, Proc. Natl. Acad. Sci. USA 97, 11864 (2000).
102. See, for example, A. F. Parsons, An Introduction to Free Radical Chemistry, Blackwell, Oxford, 2000.
103. T. Bally, in Ionic Molecular Systems, A. Lund and M. Shiotani, eds., Kluwer, Dordrecht, 1991.
104. W. T. Bordon, in Encyclopedia of Computational Chemistry, P. v. R. Schleyer, ed., John Wiley & Sons, New York, 1998, pp. 708-722.
105. T. Bally and W. T. Borden, Rev. Comp. Chem. 13, 1 (1999).
106. K. A. Brueckner, Phys. Rev. 96, 508 (1954).
107. R. K. Nesbet, Phys. Rev. 109, 1632 (1958).
108. R. A. Chiles and C. E. Dykstra, J. Chem. Phys. 74, 4544 (1981).
109. N. C. Handy, J. A. Pople, M. Head-Gordon, K. Raghavachari, and G. W. Trucks, Chem. Phys. Lett. 164, 185 (1989).
110. J. F. Stanton, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 97, 5554 (1992).
111. C. Hampel, K. A. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992).
112. T. D. Crawford, T. J. Lee, and H. F. Schaefer, J. Chem. Phys. 107, 9980 (1997).
113. E. R. Davidson, in The World of Quantum Chemistry, R. Daudel and B. Pullman, eds., Reidel, Dordrecht, 1974, p. 17.
114. F. Coester, Nucl. Phys. 1, 421 (1958).
115. F. Coester and H. Kümmel, Nucl. Phys. 17, 477 (1960).
116. J. Goldstone, Proc. R. Soc. (London) A239, 267 (1957).
117. J. Cizek, J. Chem. Phys. 42, 4256 (1966).
118. J. Cizek, Adv. Chem. Phys. 14, 35 (1969).
119. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
120. K. Raghavachari, J. A. Pople, E. S. Replogle, and M. Head-Gordon, J. Phys. Chem. 94, 5579 (1990).
121. S. A. Kucharski and R. J. Bartlett, Chem. Phys. Lett. 237, 264 (1993).
122. D. Cremer and Z. He, J. Phys. Chem. 100, 6173 (1996).
123. N. C. Handy, P. J. Knowles, and K. Somasundram, Theor. Chim. Acta 68, 87 (1985).
124. J. Olsen, O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 105, 5082 (1996).
125. M. L. Leininger, W. D. Allen, H. F. Schaefer, and C. D. Sherrill, J. Chem. Phys. 112, 9213 (2000).
126. J. Olsen, O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 105, 5082 (1996).
127. J. F. Stanton, J. Chem. Phys. 115, 10382 (2001).
128. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
129. R. J. Bartlett, J. Phys. Chem. 93, 1697 (1989).
130. G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice, and H. F. Schaefer, J. Chem. Phys. 86, 2881 (1987).
131. O. Sinanoglu, Adv. Chem. Phys. 6, 315 (1964).
132. R. J. Bartlett and D. M. Silver, Int. J. Quantum Chem. 9, 183 (1975).
133. J. Noga, R. J. Bartlett and M. Urban, Chem. Phys. Lett. 134, 126 (1987).
134. J. D. Watts and R. J. Bartlett, Spectrochim. Acta A55, 495 (1999).
135. O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 103, 7429 (1995).
136. M. Urban, J. Noga, S. J. Cole, and R. J. Bartlett, J. Chem. Phys. 83, 4041 (1985).
137. T. D. Crawford and J. F. Stanton, Int. J. Quantum Chem. 70, 601 (1998).
138. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 108, 5255 (1998).
139. G. E. Scuseria and T. J. Lee, J. Chem. Phys. 93, 489 (1990).
140. J. Gauss and J. F. Stanton, Phys. Chem. Chem. Phys. 2, 2047 (2000).
141. J. F. Stanton, Chem. Phys. Lett. 281, 130 (1997).
142. J. M. L. Martin, personal communication.
143. N. Oliphant and L. Adamowicz, J. Chem. Phys. 95, 6645 (1991).
144. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 97, 4282 (1992).
145. R. G. Parr andW. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989.
146. P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964).
147. W. Kohn and L. S. Sham, Phys. Rev. A 140, 1133 (1965).
148. W. Koch and M. C. Holthausen, A Chemist's Guide to Density Functional Theory, John Wiley & Sons, Weinheim, 2001.
149. For reviews of MCSCF theories, see H.-J. Werner (p. 1), R. Shepard (p. 62), and B. O. Roos (p. 399), in Ab Initio Methods in Quantum Chemistry, Part II K. P. Lawley, ed., John Wiley & Sons, New York, 1987.
150. K. Ruedenberg, M. W. Schmidt, M. M. Gilbert, and S. T. Elbert, Chem. Phys. 71, 41 (1982).
151. B. Ross, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys. 48, 157 (1980).
152. R. Gdanitz and R. Ahlrichs, Chem. Phys. Lett. 143, 413 (1988).
153. P. G. Szalay and R. J. Bartlett, J. Chem. Phys. 103, 3600 (1995).
154. A good overview is Recent Advances in Multireference Methods, K. Hirao, ed., World Scientific, Singapore, 1999.
155. K. Anderson, P.-A. Malmqvist, B. O. Roos, A. Sadlej, and K.Wolinski, J. Phys. Chem. 94, 5483 (1990).
156. K. Anderson, P.-A. Malmqvist, and B. O. Roos, J. Phys. Chem. 96, 1218 (1992).
157. See Ref. 60, pp. 798-800.
158. J. Linderberg and N. Y. Öhrn, Propagators in Quantum Chemistry, Academic Press, London, 1973.
159. B. T. Pickup and O. Goscinski, Mol. Phys. 26, 1013 (1973).
160. P. Jørgensen and J. Simons, J. Chem. Phys. 63, 5302 (1975).
161. P. Jørgensen, Annu. Rev. Phys. Chem. 26, 359 (1975).
162. J. Simons, J. Chem. Phys. 64, 4541 (1976).
163. J. Simons, Int. J. Quantum Chem. 12, 227 (1977).
164. L. S. Cederbaum and W. Domcke, Adv. Chem. Phys. 36, 205 (1977).
165. J. Oddershede and P. Jørgensen, J. Chem. Phys. 66, 1541 (1977).
166. J. Simons, Theor. Chem. Adv. Perspect. 3, 1 (1978).
167. V. McKoy, Physica Scripta 21, 238 (1979).
168. K. F. Freed, M. F. Herman, and D. L. Yeager, Physica Scripta 21, 243 (1979).
169. J. V. Ortiz and Y. Ö hrn, J. Chem. Phys. 72, 5744 (1980).
170. J. V. Ortiz and Y. Ö hrn, Chem. Phys. Lett. 72, 548 (1981).
171. W. Von Niessen, J. Schirmer, and L. S. Cederbaum, Comput. Phys. Rep. 1, 57 (1984).
172. L. S. Cederbaum, W. Domcke, J. Schirmir, and W. von Niessen, Adv. Chem. Phys. 65, 115 (1986).
173. J. T. Golab and D. L. Yeager, J. Chem. Phys. 87, 2925 (1987).
174. J. Geertsen, J. Oddershede, and G. E. Scuseria, Int. J. Quantum Chem. S21, 475 (1987).
175. J. V. Ortiz, Int. J. Quantum Chem. S25, 35 (1991).
176. J. Cioslowski and J. V. Ortiz, J. Chem. Phys. 96, 8379 (1992).
177. D. L. Yeager, in Applied Many-Body Methods in Spectroscopy and Electronic Structure, D. Mukherjee, ed., Plenum, New York, 1992.
178. B. Datta, D. Mukhopadhyay, and D. Mukherjee, Phys. Rev. A47, 3632 (1993).
179. J. V. Ortiz, J. Chem. Phys. 108, 1008 (1998).
180. J. V. Ortiz, Adv. Quantum Chem. 35, 33 (1999).
181. H. J. Monkhorst, Int. J. Quantum Chem. (Symp.) 11, 421 (1977).
182. D. Mukherjee and P. K. Mukherjee, Chem. Phys. 39, 325 (1979).
183. K. Emrich, Nucl. Phys. A 351, 379 (1981).
184. E. Dalgaard and H. J. Monkhorst, Phys. Rev. A28, 1217 (1983).
185. S. Ghosh and D. Mukherjee, Proc. Ind. Acad. Sci. 93, 947 (1984).
186. H. Sekino and R. J. Bartlett, Int. J. Quantum Chem. (Symp.) 18, 255 (1984).
187. M. Takahashi and J. Paldus, J. Chem. Phys. 85, 1486 (1986).
188. J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 164, 57 (1989).
189. H. Koch and P. Jørgensen, J. Chem. Phys. 93, 3333 (1990).
190. H. Koch, H. J. A. Jensen, T. Helgaker, and P. Jørgensen, J. Chem. Phys. 93, 3345 (1990).
191. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
192. D. C. Comeau and R. J. Bartlett, Chem. Phys. Lett. 207, 414 (1993).
193. R. J. Rico and M. Head-Gordon, Chem. Phys. Lett. 213, 224 (1993).
194. R. J. Rico, T. J. Lee, and M. Head-Gordon, Chem. Phys. Lett. 218, 139 (1994).
195. H. Nakatsuji, Chem. Phys. Lett. 39, 562 (1978).
196. H. Nakatsuji, Acta Chim. Hungarica 129, 719 (1992).
197. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 102, 3629 (1995).
198. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 106, 6441 (1997).
199. A. I. Krylov, Chem. Phys. Lett. 338, 375 (2001).
200. A. I. Krylov, Chem. Phys. Lett. 350, 522 (2001).
201. A. I. Krylov and C. D. Sherrill, J. Chem. Phys. 116, 3194 (2002).
202. C. D. Sherrill, A. I. Krylov, E. F. C. Byrd, and M. Head-Gordon, J. Chem. Phys. 109, 4171 (1998).
203. A. I. Krylov, C. D. Sherrill, E. F. C. Byrd, and M. Head-Gordon, J. Chem. Phys. 109, 10669 (1998).
204. T. Van Voorhis and M. Head-Gordon, Chem. Phys. Lett. 330, 585 (2000).
205. T. Van Voorhis and M. Head-Gordon, J. Chem. Phys. 113, 8873 (2000).
206. K. Kowalski and P. Piecuch, Chem. Phys. Lett. 344, 165 (2001).
207. P. Piecuch, S. A. Kucharski, V. Spirko, and K. Kowalski, J. Chem. Phys. 115, 5796 (2001).
208. W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory, John Wiley & Sons, New York, 1986.
209. J. S. Andrews, D. Jayatilaka, R. G. A. Bone, N. C. Handy, and R. D. Amos, Chem. Phys. Lett. 183, 423 (1991).
210. J. A. Pople and R. K. Nesbet, J. Chem. Phys. 22, 571 (1954).
211. R. J. Bartlett and J. F. Stanton, Rev. Comp. Chem. 14, 33 (2000).
212. R. McWeeny and G. Diercksen, J. Chem. Phys. 49, 4852 (1968).
213. E. R. Davidson, Chem. Phys. Lett. 21, 565 (1973).
214. J. F. Stanton, J. Chem. Phys. 101, 371 (1994).
215. C. J. Janssen and H. F. Schaefer, Theor. Chim. Acta 79, 1 (1991).
216. X. Li and J. Paldus, J. Chem. Phys. 101, 8812 (1994).
217. J. Gauss, M. Heckert, O. Heun, and P. G. Szalay, to be published.
218. P. J. Knowles, C. Hempel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993).
219. P. Neogrady, M. Urban, and I. Hubac, J. Chem. Phys. 100, 3706 (1994).
220. P. G. Szalay and J. Gauss, J. Chem. Phys. 107, 9028 (1997).
221. P. G. Szalay and J. Gauss, J. Chem. Phys. 111, 4027 (1999).
222. H. B. Schlegel, J. Phys. Chem. 92, 3075 (1988).
223. M. Nooijen, Ph. D. thesis, Vrije Universiteit, Amsterdam, 1992.
224. W. J. Lauderdale, J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett. 187, 21 (1991)
225. W. J. Lauderdale, J. F. Stanton, J. Gauss, J. D.Watts, and R. J. Bartlett, J. Chem. Phys. 97, 6606 (1992).
226. P. J. Knowles, J. S. Andrews, R. D. Amos, N. C. Handy, and J. A. Pople, Chem. Phys. Lett. 186, 130 (1991).
227. R. D. Amos, J. S. Andrews, N. C. Handy, and P. J. Knowles, Chem. Phys. Lett. 185, 256 (1991).
228. C. Murray and E. R. Davidson, Chem. Phys. Lett. 187, 451 (1991).
229. J. Gauss, J. F. Stanton, and R. J. Bartlett, J. Chem. Phys. 97, 7825 (1992).
230. J. Paldus and J. Cizek, Phys. Rev. A 2, 2268 (1970).
231. H. Köppel, W. Domcke, and L. S. Cederbaum, Adv. Chem. Phys. 57, 59 (1984).
232. J. C. Saeh and J. F. Stanton, J. Chem. Phys. 111, 8275 (1999).
233. J. F. Stanton, Chem. Phys. Lett. 237, 20 (1995).
234. J. Gerratt and I. M. Mills, J. Chem. Phys. 49, 1719 (1967).
235. A. A. Auer, Ph.D. thesis, Universität Mainz, 2002.
236. R. M. Stevens, R. M. Pitzer, and W. N. Lipscomb, J. Chem. Phys. 38, 550 (1963).
237. T. D. Crawford, J. F. Stanton, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 107, 10626 (1997).
238. A. Weaver, D. W. Arnold, S. E. Bradforth, and D. M. Neumark, J. Chem. Phys. 94, 1740 (1991).
239. J. F. Stanton, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 94, 4084 (1991).
240. M. Mayer, L. S. Cederbaum, and H. Köppel, J. Chem. Phys. 100, 899 (1994).
241. R. G. Pearson, Symmetry Rules for Chemical Reactions (Wiley, New York, 1976).
242. T. D. Crawford and J. F. Stanton, J. Chem. Phys. 112, 7873 (2000).
243. T. D. Crawford, E. Kraka, J. F. Stanton, and D. Cremer, J. Chem. Phys. 114, 10638 (2001).
244. E. A. Salter, H. Sekino, and R. J. Bartlett, J. Chem. Phys. 87, 502 (1987).
245. G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 142, 354 (1987).
246. L. A. Barnes and R. Lindh, Chem. Phys. Lett. 223, 207 (1994).
247. Y. Xie, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 104, 7615 (1996).
248. J. Hrusak and S. Iwata, J. Chem. Phys. 106, 4877 (1997).
249. H. Koch, R. Kobayashi, and P. Jørgensen, Int. J. Quantum Chem. 49, 835 (1994).
250. J. F. Stanton, unpublished data.
251. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 302, 375 (1999).
252. S. Hirata, T. J. Lee, and M. Head-Gordon, J. Chem. Phys. 111, 8904 (1999).
253. C. D. Sherrill, M. S. Lee, and M. Head-Gordon, Chem. Phys. Lett. 302, 425 (1999).
254. R. D. Cohen and C. D. Sherrill, J. Chem. Phys. 114, 8257 (2001).
255. See, for example, K. R. Asmis, T. R. Taylor, and D. M. Neumark, J. Chem. Phys. 111, 8838 (1999).
256. A. Rizzo and D. L. Yeager, J. Chem. Phys. 93, 8011 (1990).
257. D. L. Yeager and P. Jørgensen, Chem. Phys. Lett. 65, 77 (1979).
258. See, for example, A. D. McLean, B. H. Lengsfeld, J. Pacansky, and Y. Ellinger, J. Chem. Phys. 83, 3567 (1983) and Ref. 104.
259. M. Rittby and R. J. Bartlett, J. Phys. Chem. 92, 3033 (1989).
260. S. Williams, L. B. Harding, J. F. Stanton, and J. C. Weisshaar, J. Phys. Chem. A 104, 9906 (2000).
261. J. Gauss, J. F. Stanton, and R. J. Bartlett, J. Chem. Phys. 95, 2629 (1991).
262. M. Deleuze, J. P. Denis, J. Delhalle, and B. T. Pickup, J. Phys. Chem. 97, 5115 (1993).
263. M. Deleuze and B. T. Pickup, Int. J. Quantum Chem. 63, 483 (1997).
264. R. L. Martin and E. R. Davidson, Chem. Phys. Lett. 51, 237 (1977).
265. J. F. Stanton and J. Gauss, J. Chem. Phys. 101, 8938 (1994).
266. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 102, 3629 (1995).
267. M. Nooijen, J. Chem. Phys. 104, 2638 (1996).
268. J. F. Stanton and J. Gauss, Theor. Chim. Acta 93, 303 (1996).
269. J. F. Stanton and J. Gauss, J. Chem. Phys. 111, 8275 (1999).
270. Y. Bomble and J. F. Stanton, unpublished data.
271. J. Schirmer, L. S. Cederbaum, and O. Walter, Phys. Rev. A 28, 1237 (1983).
272. W. von Niessen, J. Schirmer, and L. S. Cederbaum, Comput. Phys. Rep. 1, 57 (1984).
273. H.-G. Weikert, H.-D. Meyer, L. S. Cederbaum and F. Tarantelli, J. Chem. Phys. 104, 7122 (1994).
274. K. Hald, C. Hättig, and P. Jørgensen, J. Chem. Phys. 113, 7765 (2000).