Electron correlation effects in molecules

Journal of Physical Chemistry

Volumn 100, Issue 31, 1996, Pages 12960-12973

  Raghavachari, Krishnan ^a   Anderson, James B ^b  

^a LUCENT TECHNOLOGIES   (United States)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ELECTRONIC STRUCTURE; ELECTRONS; MATHEMATICAL TECHNIQUES; MONTE CARLO METHODS;

ELECTRON CORRELATION EFFECTS; HARTREE FOCK WAVE FUNCTIONS;

MOLECULES;

EID: 0030217446     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp953749i     Document Type: Article

References (272)

1. Pople, J. A.; Binkley, J. S.; Seeger, R. Int. J. Quantum Chem., Quantum Chem. Symp. 1976, 10, 1.
2. Hurley, A. C. Electron Correlation in Small Molecules; Academic Press: New York, 1976.
3. Bartlett, R. J. Annu. Rev. Phys. Chem. 1981, 32, 359.
4. Modern Theoretical Chemistry: Methods of Electronic Structure Theory; Schaefer, H. F., Ed.; Plenum: New York, 1977.
5. Advanced Theories and Computational Approaches to the Electronic Structure of Molecules; Dykstra, C. E., Ed.; Reidel: Dordrecht, 1984.
6. Wilson, S. Electron Correlation in Molecules; Clarendon Press: Oxford, 1984.
7. Advances in Chemical Physics: Ab initio Methods in Quantum Chemistry, Parts I and II; Lawley, K. P., Ed.; Wiley: Chichester, 1987; Vols. 67, 69.
8. Raghavachari, K. Annu. Rev. Phys. Chem. 1991, 42, 615.
9. Pulay, P. Chemical Design Automation News 1991, 6, 10.
10. Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995.
11. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; John Wiley: New York, 1986.
12. Löwdin, P. O. Adv. Chem. Phys. 1959, 2, 207.
13. Several quantum chemistry packages such as ACES II, CADPAC, GAUSSIAN, MOLCAS-2, MOLPRO, PSGVB, PSI, QCHEM, QMAGIC, SPARTAN, TITAN, etc. include electron correlation treatments. Other packages such as DMOL, DGAUSS, DEMON, etc. have density functional treatments.
14. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
15. (a) Krishnan, R.; Pople, J. A. Int. J. Quantum Chem. 1978, 14, 91.
16. (b) Krishnan, R.; Frisch, M. J.; Pople, J. A. J. Chem. Phys. 1980, 72, 4244.
17. (c) Frisch, M. J.; Krishnan, R.; Pople, J. A. Chem. Phys. Lett. 1980, 75, 66.
18. (a) Bartlett, R. J.; Shavitt, I. Chem. Phys. Lett. 1977, 50, 190.
19. (b) Bartlett, R. J.; Purvis, G. D. J. Chem. Phys. 1978, 68, 2114.
20. (c) Bartlett, R. J.; Sekino, H.; Purvis, G. D. Chem. Phys. Lett. 1983, 98, 66.
21. (a) Amos, R. D.; Andrews, J. S.; Handy, N. C.; Knowles, P. J. Chem. Phys. Lett. 1991, 185, 256.
22. (b) Knowles, P. J.; Andrews, J. S.; Amos, R. D.; Handy, N. C.; Pople, J. A. Chem. Phys. Lett. 1991, 186, 130.
23. (c) Lauderdale, W. J.; Stanton, J. F.; Gauss, J.; Watts, J. D.; Bartlett, R. J. Chem. Phys. Lett. 1991, 187, 21.
24. (d) Murray, C.; Davidson, E. R. Chem. Phys. Lett. 1991, 187, 451.
25. (e) Lee, T. J.; Jayatilaka, D. Chem. Phys. Lett. 1993, 201, 1.
26. Wilson, S.; Saunders, V. R. J. Phys. B 1979, 12, 403;
27. Wilson, S.; Saunders, V. R. J. Phys. B 1979, 13, 1505 (E).
28. (a) Kucharski, S. A.; Bartlett, R. J. Adv. Quantum Chem. 1986, 18, 281.
29. (b) Kucharski, S. A.; Noga, J.; Bartlett, R. J. J. Chem. Phys. 1989, 90, 7282.
30. (c) Bartlett, R. J.; Watts, J. D.; Kucharski, S. A.; Noga, J. Chem. Phys. Lett. 1990, 165, 513;
31. Bartlett, R. J.; Watts, J. D.; Kucharski, S. A.; Noga, J. Chem. Phys. Lett. 1990, 167, 609 (E).
32. Raghavachari, K.; Pople, J. A.; Replogle, E. S.; Head-Gordon, M. J. Phys. Chem. 1990, 94, 5579.
33. He, Z.; Cremer, D. Theor. Chim. Acta 1993, 85, 305;
34. Int. J. Quantum Chem., in press.
35. (a) Head-Gordon, M.; Pople, J. A.; Frisch, M. J. Chem. Phys. Lett. 1988, 153, 503.
36. (b) Saebø, S.; Almlöf, J. Chem. Phys. Lett. 1989, 154, 83.
37. (c) Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Chem. Phys. Lett. 1990, 166, 275, 281.
38. For a general description of direct methods, see: Almlöf, J. In Modern Electronic Structure Theory; Yarkony, D. K., Ed.; World Scientific: Singapore, 1995; p 110.
39. Häser, M.; Almlöf, J.; Scuseria, G. E. Chem. Phys. Lett. 1991, 181, 497.
40. (a) Pople, J. A.; Krishnan, R.; Schlegel, H. B.; Binkley, J. S. Int. J. Quantum Chem., Quantum Chem. Symp. 1979, 13, 225.
41. (b) Lauderdale, W. J.; Stanton, J. F.; Gauss, J.; Watts, J. D.; Bartlett, R. J. J. Chem. Phys. 1992, 97, 6606.
42. (c) Gauss, J.; Cremer, D. Adv. Quantum Chem. 1992, 23, 205.
43. (a) Helgaker, T.; Jorgensen, P.; Handy, N. C. Theor. Chim. Acta 1989, 76, 227.
44. (b) Head-Gordon, M.; Trucks, G. W.; Frisch, M. J. Chem. Phys. Lett. 1992, 196, 624.
45. (c) Gauss, J.; Stanton, J. F.; Bartlett, R. J. J. Chem. Phys. 1992, 97, 7825.
46. Handy, N. C.; Amos, R. D.; Gaw, J. F.; Rice, J. E.; Simandiras, E. D.; Lee, T. J.; Harrison, R. J.; Laidig, W. D.; Fitzgerald, G. B.; Bartlett, R. J. In Geometrical Derivatives of Energy Surfaces and Molecular Properties; Jorgensen, P., Simons, J., Eds.; Reidel: Dordrecht, 1986; p 179.
47. DeFrees, D. J.; Levi, B. A.; Pollack, S. K.; Hehre, W. J.; Binkley, J. S.; Pople, J. A. J. Am. Chem. Soc. 1979, 101, 4085.
48. (a) Hout, R. F.; Levi, B. A.; Hehre, W. J. J. Comput. Chem. 1982, 3, 234.
49. (b) Simandiras, E. D.; Handy, N. C.; Amos, R. D. Chem. Phys. Lett. 1987, 133, 324.
50. Gauss, J. J. Chem. Phys. 1993, 99, 3629.
51. (a) Knowles, P. J.; Somasundram, K.; Handy, N. C.; Hirao, K. Chem. Phys. Lett. 1985, 113, 8.
52. (b) Laidig, W. D.; Fitzgerald, G.; Bartlett, R. J. Chem. Phys. Lett. 1985, 113, 151.
53. (c) Handy, N. C.; Knowles, P. J.; Somasundram, K. Theor. Chim. Acta 1985, 68, 87.
54. (d) Nobes, R. H.; Pople, J. A.; Radom, L.; Handy, N. C.; Knowles, P. J. Chem. Phvs. Lett. 1987, 138, 481.
55. Raghavachari, K.; Trucks, G. W. J. Chem. Phys. 1989, 91, 1062, 2457.
56. Shavitt, I. In Modern Theoretical Chemistry, Schaefer, H. F., Ed.; Plenum Press: New York, 1977; Vol. 3, p 189.
57. For one of the early applications of the CI method, see: Boys, S. F. Proc. R. Soc. London 1950, A201, 125.
58. For a review of FCI applications, see: Bauschlicher, C. W.; Langhoff, S. R.; Taylor, P. R. Adv. Chem. Phys. 1990, 77, 103.
59. (a) Knowles, P. J.; Handy, N. C. Chem. Phys. Lett. 1984, 111, 315.
60. (b) Olsen, J.; Roos, B. D.; Jørgensen, P.; Hensen, H. J. J. Chem. Phys. 1988, 89, 2185.
61. (c) Knowles, P. J. Chem. Phys. Lett. 1989, 155, 513.
62. (a) Knowles, P. J.; Handy, N. C. J. Chem. Phys. 1989, 91, 2396.
63. (b) Olsen, J.; Jørgensen, P.; Simons, J. Chem. Phys. Lett. 1990, 169, 463.
64. (a) Mitrushenkov, A. Chem. Phvs. Lett. 1994, 217, 559.
65. (b) Mitrushenkov, A.; Dmitriev, Y. Y. Chem. Phvs. Lett. 1995, 235, 410.
66. (a) Saxe, P.; Schaefer, H. F.; Handy, N. C. Chem. Phys. Lett. 1981, 79, 202.
67. (b) Harrison, R. J.; Handy, N. C. Chem. Phys. Lett. 1983, 95, 386.
68. (c) Bauschlicher, C. W.; Taylor, P. R. J. Chem. Phys. 1986, 85, 2779, 6510.
69. (d) van Mourik, T.; van Lenthe, J. H. J. Chem. Phys. 1995, 102, 7479.
70. For the first implementations of analytical CI gradients, see: (a) Brooks, B. R.; Laidig, W. D.; Saxe, P.; Goddard, J. D.; Yamaguchi, Y.; Schaefer, H. F. J. Chem. Phys. 1980, 72, 4652.
71. (b) Krishnan, R.; Schlegel, H. B.; Pople, J. A. J. Chem. Phys. 1980, 72, 4654.
72. Yamaguchi, Y.; Osamura, Y.; Goddard, J. D.; Schaefer, H. F. A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory; Oxford University Press: New York, 1994.
73. Shepard, R. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; p 345.
74. Schaefer, H. F.; Thomas, J. R.; Yamaguchi, Y.; DeLeeuw, B. J.; Vacek, G. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; p 1.
75. Langhoff, S. R.; Davidson, E. R. Int. J. Quantum Chem. 1974, 8, 61.
76. (a) Davidson, E. R.; Silver, D. W. Chem. Phys. Lett. 1977, 52, 403.
77. (b) Siegbahn, P. E. M. Chem. Phys. Lett. 1978, 58, 421.
78. Pople, J. A.; Seeger, R.; Krishnan, R. Int. J. Quantum Chem., Quantum Chem. Symp. 1977, 11, 149.
79. Duch, W.; Diercksen, G. H. F. J. Chem. Phys. 1994, 101, 3018.
80. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
81. Raghavachari, K.; Pople, J. A.; Head-Gordon, M. In Many-Body Methods in Quantum Chemistry, Lecture Notes in Chemistry; Kaldor, U., Ed.; Springer-Verlag: Berlin, 1989; Vol. 52, p 215.
82. (a) Scuseria, G. E.; Schaefer, H. F. J. Chem. Phys. 1989, 90, 3700.
83. (b) Paldus, J.; Cizek, J.; Jeziorski, B. J. Chem. Phys. 1989, 90, 4356.
84. (c) Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1989, 90, 4635.
85. (a) Raghavachari, K. J. Chem. Phys. 1985, 82, 4607.
86. (b) Urban, M.; Noga, J.; Cole, S. J.; Bartlett, R. J. J. Chem. Phys. 1985, 83, 4041.
87. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Replogle, E. Chem. Phys. Lett. 1989, 158, 207.
88. He, Z.; Kraka, E.; Cremer, D. Int. J. Quantum Chem. 1996, 57, 157.
89. Cizek, J. J. Chem. Phys. 1966, 45, 4256;
90. Adv. Chem. Phys. 1969, 14, 35.
91. Bartlett, R. J.; Dykstra, C. E.; Paldus, J. In Advanced Theories and Computational Approaches to the Electronic Structure of Molecules; Dykstra, C. E., Ed.; Reidel: Dordrecht, 1984; 127 pp.
92. (a) Bartlett, R. J. J. Phys. Chem. 1989, 93, 1697.
93. (b) Bartlett, R. J. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; p 1047.
94. Lee, T. J.; Scuseria, G. E. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, Langhoff, S. R., Ed.; Kluwer: Dordrecht, 1995; p 47.
95. (a) Taylor, P. R.; Bacskay, G. B.; Hush, N. S.; Hurley, A. C. Chem. Phys. Lett. 1976, 41, 444.
96. (b) Pople, J. A.; Krishnan, R.; Schlegel, H. B.; Binkley, J. S. Int. J. Quantum Chem. 1978, 14, 545.
97. (c) Bartlett, R. J.; Purvis, G. D. Int. J. Quantum Chem. 1978, 14, 561.
98. (d) Chiles, R. A.; Dykstra, C. E. J. Chem. Phys. 1981, 74, 4544.
99. Paldus, J.; Cizek, J.; Shavitt, I. Phys. Rev. A 1972, 5, 50.
100. Purvis, G. D.; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910.
101. (a) Lee, T. J.; Rice, J. E. Chem. Phys. Lett. 1988, 150, 406.
102. (b) Scuseria, G. E.; Scheiner, A. C.; Lee, T. J.; Rice, J. E.; Schaefer, H. F. J. Chem. Phys. 1987, 86, 2881.
103. (c) Scuseria, G. E.; Janssen, C. L.; Schaefer, H. F. J. Chem. Phys. 1988, 89, 7382.
104. (a) Noga, J.; Bartlett, R. J. J. Chem. Phys. 1987, 86, 7041;
105. Noga, J.; Bartlett, R. J. J. Chem. Phys. 1988, 59, 3401 (E).
106. (b) Hoffmann, M. R.; Schaefer, H. F. Adv. Quantum Chem. 1986, 18, 207.
107. (c) Scuseria, G. E.; Schaefer, H. F. Chem. Phys. Lett. 1988, 152, 382.
108. (d) Watts, J. D.; Bartlett, R. J. J. Chem. Phys. 1990, 93, 6104.
109. (a) Lee, Y. S.; Kucharski, S. A.; Bartlett, R. J. J. Chem. Phys. 1984, 81, 5906;
110. Lee, Y. S.; Kucharski, S. A.; Bartlett, R. J. J. Chem. Phys. 1984, 82, 5761 (E).
111. (b) Noga, J.; Bartlett, R. J.; Urban, M. Chem. Phys. Lett. 1987, 134, 126.
112. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
113. (a) Lee, T. J.; Scuseria, G. E. J. Chem. Phys. 1990, 93, 489.
114. (b) Scuseria, G. E.; Lee, T. J. J. Chem. Phys. 1990, 93, 5851.
115. (a) Scheiner, A. C.; Scuseria, G. E.; Rice, J. E.; Lee, T. J.; Schaefer, H. F. J. Chem. Phys. 1987, 87, 5361.
116. (b) Gauss, J.; Stanton, J. F.; Bartlett, R. J. Chem. Phys. 1991, 95, 2623.
117. (c) Scuseria, G. E. J. Chem. Phys. 1991, 94, 442.
118. (d) Lee, T. J.; Rendell, A. P. J. Chem. Phys. 1991, 94, 6229.
119. (a) Koch, H.; Jørgensen, P. J. Chem. Phys. 1990, 93, 3333.
120. (b) Stanton, J. F.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 7029.
121. (c) Rico, R. J.; Head-Gordon, M. Chem. Phys. Lett. 1993, 213, 224.
122. Taylor, P. R.; Bylaska, E.; Weare, J. H., Kawai, R. Chem. Phys. Lett. 1995, 235, 558.
123. Meyer, W. Int. J. Quantum Chem. 1971, 5, 341;
124. J. Chem. Phys. 1973, 58, 1017.
125. Kutzelnigg, W. In Modern Theoretical Chemistry: Methods of Electronic Structure Theory; Schaefer, H. F., Ed.; Plenum: New York, 1977; p 129.
126. Ahlrichs, R.; Scharf, P. Adv. Chem. Phys. 1987, 67, 501.
127. Brueckner, K. A. Phys. Rev. 1954, 96, 508.
128. Handy, N. C.; Pople, J. A.; Head-Gordon, M.; Raghavachari, K.; Trucks, G. W. Chem. Phys. Lett. 1989, 164, 185.
129. Raghavachari, K.; Pople, J. A.; Replogle, E. S.; Head-Gordon, M.; Handy, N. C. Chem. Phys. Lett. 1990, 167, 115.
130. (a) Böhme, M.; Frenking, G. Chem. Phys. Lett. 1994, 224, 195.
131. Also see: (b) Rico, R. J.; Lee, T. J.; Head-Gordon, M. Chem. Phys. Lett. 1994, 218, 139.
132. For a recent description of basis set requirements in quantum chemical calculations, see: Helgaker, T.; Taylor, P. R. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; p 725.
133. (a) Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
134. (b) Ahlrichs, R.; Scharf, P.; Ehrhardt, C. J. Chem. Phys. 1985, 82, 890.
135. (c) Martin, J. M. L. J. Chem. Phys. 1992, 97, 5012.
136. Almlöf, J.; DeLeeuw, B. J.; Taylor, P. R.; Bauschlicher, C. W.; Siegbahn, P. E. M. Int. J. Quantum Chem., Quantum Chem. Symp. 1989, 23, 345.
137. Hylleraas, E. A. Z. Phys. 1929, 54, 347.
138. (a) Kutzelnigg, W.; Klopper, W. J. Chem. Phys. 1991, 94, 1985.
139. (b) Klopper, W.; Röhse, R.; Kutzelnigg, W. Chem. Phys. Lett. 1991, 178, 455.
140. Noga, J.; Kutzelnigg, W.; Klopper, W. Chem. Phys. Lett. 1992, 199, 497.
141. (a) Petersson, G. A.; Al-Laham, M. A. J. Chem. Phys. 1991, 94, 6081.
142. (b) Petersson, G. A.; Tensfeldt, T. G.; Montgomery, J. A. J. Chem. Phys. 1991, 94, 6091.
143. (c) Ochterski, J. W.; Petersson, G. A.; Wiberg, K. B. J. Am. Chem. Soc. 1995, 117, 11299.
144. (d) Ochterski, J. W.; Petersson, G. A.; Montgomery, J. A. J. Chem. Phys. 1996, 104, 2598.
145. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221.
146. (a) Pople, J. A.; Head-Gordon, M.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A. J. Chem. Phys. 1989, 90, 5622.
147. (b) Curtiss, L. A.; Jones, C.; Trucks, G. W.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1990, 93, 2537.
148. (c) Curtiss, L. A.; Carpenter, J. E.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1992, 96, 9030.
149. (d) Cuniss, L. A.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1993, 98, 1293.
150. Raghavachari, K.; Curtiss, L. A. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, Langhoff, S. R., Ed.; Kluwer: Dordrecht, 1995; p 173.
151. Raghavachari, K.; Curtiss, L. A. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; p 991.
152. Curtiss, L. A.; Raghavachari, K. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Langhoff, S. R., Ed.; Kluwer: Dordrecht, 1995; p 139.
153. Wahl, A. C.; Das, G. In Modern Theoretical Chemistry: Methods of Electronic Structure Theory; Schaefer, H. F., Ed.; Plenum: New York, 1977; p 51.
154. (a) Werner, H.-J. Adv. Chem. Phys. 1987, 69, 1.
155. (b) Shepard, R. Adv. Chem. Phys. 1987, 69, 63.
156. Roos, B. Adv. Chem. Phys. 1987, 69, 399.
157. Buenker, R. J.; Peyerimhoff, S. D. In New Horizons in Quantum Chemistry; Löwdin, P. O., Pullman, B., Eds.; Reidel: Dordrecht, 1983; p 183.
158. (a) Bruna, P. J.; Peyerimhoff, S. D. Adv. Chem. Phys. 1987, 67, 1.
159. (b) Peric, M.; Engels, B.; Peyerimhoff, S. D. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Langhoff, S. R., Ed.; Kluwer: Dordrecht, 1995; p 261.
160. (a) Bauschlicher, C. W.; Langhoff, S. R. Science (Washington, D.C.) 1991, 254, 394.
161. (b) Langhoff, S. R.; Bauschlicher, C. W.; Taylor, P. R. Chem. Phys. Lett. 1991, 180, 88.
162. (c) Bauschlicher, C. W.; Langhoff, S. R.; Walch, S. P. J. Chem. Phys. 1992, 96, 450.
163. Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1983, 78, 5682.
164. (a) Stanton, J. F.; Bartlett, R. J.; Rittby, C. M. L. J. Chem. Phys. 1992, 97, 5560.
165. (b) Balkova, A.; Bartlett, R. J. J. Chem. Phys. 1993, 99, 7907.
166. (a) Wolinski, K.; Pulay, P. J. Chem. Phys. 1989, 90, 3647.
167. (b) Murphy, R. B.; Messmer, R. P. Chem. Phys. Lett. 1991, 183, 443.
168. (b) Andersson, K.; Malmqvist, P.-A.; Roos, B. O. J. Chem. Phys. 1992, 96, 1218.
169. Andersson, K.; Roos, B. O. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; p 55.
170. Roos, B. O.; Fulscher, M.; Malmqvist, P.-A.; Merchan, M.; Serrano-Andres, L. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Langhoff, S. R., Ed.; Kluwer: Dordrecht, 1995; p 357.
171. Bobrowicz, F. W.; Goddard, W. A. In Modern Theoretical Chemistry; Schaefer, H. F., Ed.; Plenum Press: New York, 1977; Vol. 3, p 79.
172. For a recent GVB-CI approach, see: Murphy, R. B.; Friesner, R. A.; Ringnalda, M. N.; Goddard, W. D. J. Chem. Phys. 1994, 101, 2986.
173. Tennyson, J. Rep. Prog. Phys. 1995, 58, 421.
174. Anderson, J. B. J. Chem. Phys. 1992, 96, 3702.
175. Diedrich, D. L.; Anderson, J. B. Science (Washington D.C.) 1992, 258, 786.
176. Diedrich, D. L.; Anderson, J. B. J. Chem. Phys. 1994, 100, 8089.
177. Anderson, J. B.; Traynor, C. A.; Boghosian, B. M. J. Chem. Phys. 1993, 99, 345.
178. Traynor, C. A.; Anderson, J. B.; Boghosian, B. M. J. Chem. Phys. 1991, 94, 3657.
179. Chen, B.; Anderson, J. B. J. Chem. Phys. 1995, 102, 2802.
180. Bhattacharya, A.; Anderson, J. B. J. Chem. Phys. 1994, 100, 8999.
181. Ceperley, D. M.; Alder, B. J. J. Chem. Phys. 1984, 81, 5833.
182. Caffarel, M.; Gaeda, F. X.; Ceperley, D. M. Europhys. Lett. 1991, 16, 249.
183. Caffarel, M.; Ceperley, D. M. J. Chem. Phys. 1992, 97, 8415.
184. Chen, B.; Anderson, J. B. J. Chem. Phys. 1995, 102, 4491.
185. Anderson, J. B. J. Chem. Phys. 1975, 63, 1499.
186. Anderson, J. B. J. Chem. Phys. 1976, 65, 4121.
187. Reynolds, P. J.; Ceperley, D. M.; Alder, B. J.; Lester, W. A. J. Chem. Phys. 1982, 77, 5593.
188. Umrigar, C. J.; Nightingale, M. P. Runge, K. J. J. Chem. Phys. 1993, 99, 2865.
189. Mitas, L. Phys. Rev. A. 1994, 49, 4411.
190. Huang, H.; Cao, Z. J. Chem. Phys., in press.
191. Garmer, D. R.; Anderson, J. B. J. Chem. Phys. 1987, 86, 4025.
192. Garmer, D. R.; Anderson, J. B. J. Chem. Phys. 1987, 87, 7237.
193. Barnett, R. N.; Reynolds, P. J.; Lester, W. A. J. Chem. Phys. 1986, 84, 4992.
194. Belohorec, P.; Rothstein, S. M.; Vrbik, J. J. Chem. Phys. 1993, 98, 6401.
195. Grossman, J. C.; Mitas, L.; Raghavachari, K. Phys. Rev. Lett. 1995, 75, 3870.
196. Mitas, L.; Martin, R. M. Phys. Rev. Lett. 1994, 72, 2348.
197. Li, X.-P.; Ceperley, D. M.; Martin, R. L. Phys. Rev. B 1991, 44, 10929.
198. McMillan, W. L. Phys. Rev. A 1965, 138, 442.
199. Conroy, H. J. Chem. Phvs. 1969, 51, 3979.
200. Metropolis, N.; Ulam, S. J. Am. Stat. Assoc. 1949, 44, 335.
201. Lester, W. A.; Hammond, B. L. Annu. Rev. Phys. Chem. 1990, 41, 283.
202. Ceperley, D. M.; Mitas, L. Adv. Chem. Phys., in press.
203. Anderson, J. B. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Langhoff, S. R., Ed., Kluwer: Dordrecht, 1995; pp 1-45.
204. Anderson, J. B. Int. Rev. Phys. Chem. 1995, 14, 85.
205. Berne, B. J.; Thirumalai, D. Annu. Rev. Phys. Chem. 1986, 37, 401.
206. Hammond, B. L.; Lester, W. A.; Reynolds, P. J. Monte Carlo Methods in Ab Initio Quantum Chemistry; World Scientific: Singapore, 1984.
207. Kalos, M. H. Phys. Rev. 1962, 128, 1791.
208. Kalos, M. H. Phys. Rev. 1962, 128, 1791.
209. Grimm, R. C.; Storer, R. G. J. Comput. Phys. 1971, 7, 134.
210. Anderson, J. B.; Freihaut, B. H. J. Comput. Phys. 1979, 31, 425.
211. Anderson, J. B. J. Chem. Phys. 1980, 73, 3897.
212. Bijl, A. Physica 1940, 7, 869.
213. Dingle, R. B. Philos. Mag. 1949, 40, 573.
214. Jastrow, R. Phys. Rev. 1955, 98, 1479.
215. Schmidt, K. E.; Moskowitz, J. W. J. Chem. Phys. 1990, 93, 4172.
216. Sun, Z.; Reynolds, P. J.; Owen, R. K.; Lester, W. A. Theor. Chim. Acta. 1989, 75, 353.
217. Moskowitz, J. W.; Schmidt, K. E. J. Chem. Phys. 1992, 97, 3382.
218. Anderson, J. B. Phys. Rev. A 1987, 35, 3550.
219. Ceperley, D. M. J. Stat. Phys. 1991, 63, 1237.
220. Arnow, D. M.; Kalos, M. H.; Lee, M. A.; Schmidt, K. E. J. Chem. Phys. 1982, 77, 5562.
221. Anderson, J. B.; Traynor, C. A.; Boghosian, B. M. J. Chem. Phys. 1993, 95, 7418.
222. Coker, D. F.; Watts, R. O. Mol. Phys. 1986, 58, 1113.
223. Zhang, S.; Kalos, M. H. Phys. Rev. Lett. 1991, 67, 3074.
224. Bhattacharya, A.; Anderson, J. B. Phys. Rev. A 1994, 49, 2441.
225. Ceperley, D. M.; Alder, B. J. Phys. Rev. Lett. 1980, 45, 566.
226. Anderson, J. B. Int. J. Quantum Chem. 1979, 15, 109.
227. Moskowitz, J. W.; Schmidt, K. E. J. Chem. Phys. 1986, 85, 2868.
228. Schmidt, K. E.; Moskowitz, J. W. J. Stat. Phys. 1986, 43, 1027.
229. Mentch, F.; Anderson, J. B. J. Chem. Phys. 1984, 80, 2675.
230. Barnett, R. N.; Reynolds, P. J.; Lester, W. A. J. Chem. Phys. 1985, 82, 2700.
231. Harrison, R. J.; Handy, N. C. Chem. Phys. Lett. 1985, 113, 257.
232. Moskowitz, J. W.; Schmidt, K. E.; Lee, M. A.; Kalos, M. H. J. Chem. Phys. 1982, 77, 349.
233. Mitas, L.; Shirley, E. L.; Ceperley, D. M. J. Chem. Phys. 1991, 95, 3467.
234. Schrader, D. M.; Iguchi, K. J. Chem. Phys. 1993, 98, 7185.
235. Scuseria, G. E. J. Chem. Phys. 1991, 95, 7426.
236. Knowles, P. J.; Stark, K.; Werner, H.-J. Chem. Phys. Lett. 1991, 185, 555.
237. Hammond, B. L.; Reynolds, P. J.; Lester, W. A. Phys. Rev. Lett. 1988, 61, 2312.
238. Hurley, M. M.; Christiansen, P. A. J. Chem. Phys. 1987, 86, 1069.
239. Foulkes, W. M. C.; Schluter, M. Phys. Rev. B 1990, 42, 11505.
240. Flad, H.-J.; Savin, A.; Preuss, H. J. Chem. Phys. 1992, 97, 459.
241. Bachelet, G. B.; Ceperley, D. M.; Chiocchetti, M. G. B. Phys. Rev. Lett. 1989, 62, 2088.
242. Christiansen, P. A. J. Chem. Phys. 1991, 95, 361.
243. Hammond, B. L.; Reynolds, P. J.; Lester, W. A. J. Chem. Phys. 1987, 87, 1130.
244. Yoshida, T.; Iguchi, K. J. Chem. Phys. 1990, 93, 5783.
245. Schrader, D. M.; Yoshida, T.; Iguchi, K. J. Chem. Phys. 1993, 98, 7185.
246. Lao, M.; Christiansen, P.-A. J. Chem. Phys. 1992, 90, 2162.
247. Fahy, S.; Wang, X. W.; Louie, S. G. Phys. Rev. B 1990, 42, 3503.
248. (a) Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864.
249. (b) Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133.
250. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
251. (a) Jones, R. O. Adv. Chem. Phys. 1987, 67, 413.
252. (b) Jones, R. O.; Gunnarsson, O. Rev. Mod. Phys. 1989, 61, 689.
253. (a) Becke, A. D. Phys. Rev. A1988, 38, 3098.
254. (b) Becke, A. D. J. Chem. Phys. 1992, 96, 2155;
255. Becke, A. D. J. Chem. Phys. 1992, 97, 9173;
256. Becke, A. D. J. Chem. Phys. 1993, 95, 1372.
257. (a) Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
258. (b) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, 37, 785.
259. (c) Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
260. (a) Gill, P. M. W.; Johnson, B. G.; Pople, J. A.; Frisch, M. J. Int. J. Quantum Chem., Quantum Chem. Symp. 1992, 26, 319.
261. (b) Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J. Chem. Phys. 1992, 97, 7846.
262. Parr, R. G.; Yang, W. Annu. Rev. Phys. Chem. 1995, 46, 701.
263. Yang, W. Phys. Rev. Lett. 1991, 66, 1438.
264. Becke, A. D. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; p 1022.
265. Kohn, W.; Becke, A. D.; Parr, R. G. J. Phys. Chem. 1996, 100, 12974.
266. Saebø, S.; Pulay, P. Chem. Phys. Lett. 1985, 113, 13.
267. Saebø, S.; Pulay, P. Annu. Rev. Phys. Chem. 1993, 44, 213.
268. Feyereisen, M.; Fitzgerald, G.; Komornicki, A. Chem. Phys. Lett. 1993, 208, 359.
269. Vahtras, O.; Almlöf, J.; Feyereisen, M. Chem. Phys. Lett. 1993, 213, 514.
270. Rendell, A. P.; Lee, T. J. J. Chem. Phys. 1994, 101, 400.
271. Friesner, R. A. Annu. Rev. Phys. Chem. 1991, 42, 341.
272. Martinez, T. J.; Carter, E. A. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; p 1132.