Quantitative quantum chemistry

Molecular Physics

Volumn 106, Issue 16-18, 2008, Pages 2107-2143

  Helgaker, Trygve ^a   Klopper, Wim ^b   Tew, David P ^b  

^a UNIVERSITY OF OSLO   (Norway)

^b UNIVERSITY OF KARLSRUHE   (Germany)

Author keywords

Basis set extrapolation; Coupled cluster theory; Electronic structure theory; Explicit correlation

Indexed keywords

CONVERGENCE OF NUMERICAL METHODS; EXTRAPOLATION; MOLECULAR ORBITALS; QUANTUM THEORY;

BASIS SETS; BASIS-SET EXTRAPOLATION; CLUSTER THEORIES; COMPOSITE METHODS; COMPUTATIONAL PROTOCOLS; COUPLED-CLUSTER THEORY; CURRENT STATUSES; DYNAMICAL CORRELATIONS; ELECTRONIC ENERGIES; ELECTRONIC-STRUCTURE THEORY; EXPLICIT CORRELATION; HIGH ACCURACIES; LATEST DEVELOPMENTS; MOLECULAR SYSTEMS; OPPENHEIMER; PREDICTIVE TOOLS; QUANTITATIVE DATUMS; SET CONVERGENCES; STRUCTURE THEORIES; VIRTUAL EXCITATIONS;

CORRELATION METHODS;

EID: 56049122242     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970802258591     Document Type: Review

References (309)

1. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic-Structure Theory (Wiley, Chichester, 2000).
2. R.J. Bartlett, in Modern Electronic-Structure Theory, edited by D.R. Yarkony (World Scientific, Singapore, 1995), p. 1047.
3. T.H. Dunning Jr, K.A. Peterson, and D.E. Woon, in Encyclopedia of Computational Chemistry, edited by P.v.R. Schleyer, et al. (Wiley, New York, 1998), Vol. 1, p. 88.
4. G.D. Purvis III and R.J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
5. J. Noga and R.J. Bartlett, J. Chem. Phys. 86, 7041 (1987).
6. G.E. Scuseria and H.F. Schaefer III, Chem. Phys. Lett. 152, 382 (1988).
7. J.A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
8. R.J. Bartlett and D.M. Silver, Phys. Rev. A10, 1927 (1974).
9. J.S. Binkley and J.A. Pople, Int. J. Quantum Chem. 9, 229 (1975).
10. K. Raghavachari, G.W. Trucks, J.A. Pople, et al., Chem. Phys. Lett. 157, 479 (1989).
11. J.F. Stanton and J. Gauss, J. Chem. Phys. 103, 1064 (1995).
12. J.F. Stanton and J. Gauss, Theoret. Chim. Acta 93, 303 (1996).
13. J.F. Stanton and J. Gauss, Theoret. Chim. Acta 95, 97 (1997).
14. T. Shiozaki, K. Hirao, and S. Hirata, J. Chem. Phys. 126, 244106 (2007).
15. O. Christiansen, H. Koch, and P. Jørgensen, Chem. Phys. Lett. 243, 409 (1995).
16. H. Koch, O. Christiansen, P. Jørgensen, et al., J. Chem. Phys. 106, 1808 (1997).
17. T. Helgaker, T.A. Ruden, P. Jørgensen, et al., J. Phys. Organic Chem. 17, 913 (2004).
18. C. Schwartz, Phys. Rev. 126, 1015 (1962).
19. E.A. Hylleraas, Z. Phys. 65, 209 (1930).
20. B. Klahn and J.D. Morgan III, J. Chem. Phys. 81, 410 (1984).
21. R.N. Hill, J. Chem. Phys. 83, 1173 (1985).
22. W. Kutzelnigg and J.D. Morgan III, J. Chem. Phys. 96, 4484 (1992).
23. P.-O. Löwdin, Phys. Rev. 97, 1474 (1955).
24. D.P. Carroll, H.J. Silverstone, and R.M. Metzger, J. Chem. Phys. 71, 4142 (1979).
25. W. Klopper, K.L. Bak, P. Jørgensen, et al., J. Phys. B 32, R103 (1999).
26. W. Kutzelnigg, Phys. Chem. Chem. Phys. 10, 3460 (2008).
27. M.R. Nyden and G.A. Petterson, J. Chem. Phys. 75, 1843 (1981).
28. G.A. Petterson and M.R. Nyden, J. Chem. Phys. 75, 3423 (1981).
29. J. Almlöf and P.R. Taylor, J. Chem. Phys. 86, 4070 (1987).
30. J. Almlöf and P.R. Taylor, Adv. Quantum Chem. 22, 301 (1991).
31. T.H. Dunning Jr, J. Chem. Phys. 90, 1007 (1989).
32. D.E. Woon and T.H. Dunning Jr, J. Chem. Phys. 98, 1358 (1993).
33. D.E. Woon and T.H. Dunning Jr, J. Chem. Phys. 103, 4572 (1995).
34. R.A. Kendall, T.H. Dunning Jr, and R.J. Harrison, J. Chem. Phys. 96, 6796 (1992).
35. T. Helgaker, W. Klopper, H. Koch, et al., J. Chem. Phys. 106, 9639 (1997).
36. A. Halkier, T. Helgaker, P. Jørgensen, et al., Chem. Phys. Lett. 286, 243 (1998).
37. W. Klopper, Mol. Phys. 99, 481 (2001).
38. D. Bakowies, J. Chem. Phys. 127, 084105 (2007).
39. D. Bakowies, J. Chem. Phys. 127, 164109 (2007).
40. H.-J. Werner and W. Meyer, Mol. Phys. 31, 855 (1976).
41. J. Rychlewski, Explicitly Correlated Wave Functions in Chemistry and Physics Theory and Applications (Kluwer Academic Publishers, Dordrecht, 2003).
42. H.M. James and A.S. Coolidge, J. Chem. Phys. 1, 825 (1933).
43. R.D. Present, J. Chem. Phys. 3, 122 (1935).
44. A.S. Coolidge, H.M. James, and R.D. Present, J. Chem. Phys. 4, 193 (1936).
45. A.S. Coolidge and H.M. James, J. Chem. Phys. 6, 730 (1938).
46. W. Kolos and L. Wolniewicz, J. Chem. Phys. 43, 2429 (1965).
47. D.C. Clary, Mol. Phys. 34, 793 (1977).
48. D.C. Clary and N.C. Handy, Chem. Phys. Lett. 51, 483 (1977).
49. S.F. Boys, Proc. R. Soc. Ser. A 258, 402 (1960).
50. K. Singer, Proc. R. Soc. Ser. A 258, 412 (1960).
51. K. Singer and J.V.L. Longstaff, Proc. R. Soc. Ser. A 258, 421 (1960).
52. S.F. Boys, Proc. R. Soc. Ser. A 200, 542 (1950).
53. W.A. Lester Jr and M. Krauss, J. Chem. Phys. 41, 1407 (1964).
54. W.A. Lester Jr and M. Krauss, J. Chem. Phys. 44, 207 (1966).
55. N.C. Handy, Mol. Phys. 26, 169 (1973).
56. K.M. Karunakaran and R.E. Christoffersen, J. Chem. Phys. 62, 1992 (1975).
57. J. Rychlewski, W. Cencek, and J. Komasa, Chem. Phys. Lett. 229, 657 (1994).
58. J.O. Hirschfelder, J. Chem. Phys. 39, 3145 (1963).
59. K. Jankowski, Acta Phys. Pol. 421, XXXII (1967).
60. K. Jankowski, Acta Phys. Pol. A 669, 37 (1970).
61. S.F. Boys and N.C. Handy, Proc. R. Soc. Ser. A 309, 209 (1969).
62. S.F. Boys and N.C. Handy, Proc. R. Soc. Ser. A 310, 43 (1969).
63. S.F. Boys and N.C. Handy, Proc. R. Soc. Ser. A 310, 63 (1969).
64. S.F. Boys and N.C. Handy, Proc. R. Soc. Ser. A 311, 309 (1969).
65. N.C. Handy, Mol. Phys. 21, 817 (1971).
66. N.C. Handy, Mol. Phys. 23, 1 (1972).
67. O. Sinanoglu, Adv. Chem. Phys. VI, 315 (1964).
68. H.F. King, J. Chem. Phys. 46, 705 (1967).
69. K.-C. Pan and H.F. King, J. Chem. Phys. 53, 4397 (1970).
70. K.-C. Pan and H.F. King, J. Chem. Phys. 56, 4667 (1972).
71. L. Adamowicz and A.J. Sadlej, J. Chem. Phys. 67, 4298 (1977).
72. L. Adamowicz and A.J. Sadlej, J. Chem. Phys. 69, 3992 (1978).
73. K. Szalewicz, B. Jeziorski, H.J. Monkhorst, et al., Chem. Phys. Lett. 91, 169 (1982).
74. K. Szalewicz, B. Jeziorski, H.J. Monkhorst, et al., J. Chem. Phys. 78, 1420 (1983).
75. K. Szalewicz, B. Jeziorski, H.J. Monkhorst, et al., J. Chem. Phys. 79, 5543 (1983).
76. B. Jeziorski, H.J. Monkhorst, K. Szalewicz, et al., J. Chem. Phys. 81, 368 (1984).
77. K. Szalewicz, J.G. Zabolitzky, B. Jeziorski, et al., J. Chem. Phys. 81, 2723 (1984).
78. K.B. Wenzel, J.G. Zabolitzky, K. Szalewicz, et al., J. Chem. Phys. 85, 3964 (1986).
79. S.A. Alexander, H.J. Monkhorst, and K. Szalewicz, J. Chem. Phys. 85, 5821 (1986).
80. S.A. Alexander, H.J. Monkhorst, and K. Szalewicz, J. Chem. Phys. 87, 3976 (1987).
81. S.A. Alexander, H.J. Monkhorst, and K. Szalewicz, J. Chem. Phys. 89, 355 (1988).
82. R. Bukowski, B. Jeziorski, and K. Szalewicz, J. Chem. Phys. 108, 7946 (1998).
83. R. Bukowski, B. Jeziorski, and K. Szalewicz, J. Chem. Phys. 110, 4165 (1999).
84. R. Bukowski, B. Jeziorski, S. Rybak, et al., J. Chem. Phys. 102, 888 (1995).
85. W. Cencek, M. Jeziorska, R. Bukowski, et al., J. Phys. Chem. A 108, 3211 (2004).
86. K. Patkowski, W. Cencek, M. Jeziorska, et al., J. Phys. Chem. A 111, 7611 (2007).
87. W. Kutzelnigg, Theoret. Chem. Accounts: Theory Computat. Model. (Theoret. Chim. Acta) 68, 445 (1985).
88. W. Klopper and W. Kutzelnigg, Chem. Phys. Lett. 134, 17 (1987).
89. W. Klopper and J. Almlöf, J. Chem. Phys. 99, 5167 (1993).
90. W. Klopper, H.P. Luthi, T. Brupbacher, et al., J. Chem. Phys. 101, 9747 (1994).
91. W. Klopper and H.P. Luthi, Chem. Phys. Lett. 262, 546 (1996).
92. W. Klopper, R. Röhse, and W. Kutzelnigg, Chem. Phys. Lett. 178, 455 (1991).
93. J. Noga, W. Kutzelnigg, and W. Klopper, Chem. Phys. Lett. 199, 497 (1992).
94. R.J. Gdanitz, Chem. Phys. Lett. 210, 253 (1993).
95. W. Klopper and J. Noga, J. Chem. Phys. 103, 6127 (1995).
96. J. Noga and P. Valiron, Chem. Phys. Lett. 324, 166 (2000).
97. H. Müller, W. Kutzelnigg, J. Noga, et al., J. Chem. Phys. 106, 1863 (1997).
98. H. Müller and W. Kutzelnigg, Phys. Chem. Chem. Phys. 2, 2061 (2000).
99. D. Tunega, J. Noga, and W. Klopper, Chem. Phys. Lett. 269, 435 (1997).
100. R. Franke, H. Müller, and J. Noga, J. Chem. Phys. 114, 7746 (2001).
101. J. Noga, P. Valiron, and W. Klopper, J. Chem. Phys. 115, 2022 (2001).
102. M. Heckert, M. Kállay, D.P. Tew, et al., J. Chem. Phys. 125, 044108 (2006).
103. D.P. Tew, W. Klopper, M. Heckert, et al., J. Phys. Chem. A 111, 11242 (2007).
104. J. Aguilera-Iparraguirre, A.D. Boese, W. Klopper, et al., Chem. Phys. 346, 56 (2008).
105. W. Cencek and J. Rychlewski, J. Chem. Phys. 98, 1252 (1993).
106. W. Cencek, J. Komasa, and J. Rychlewski, Chem. Phys. Lett. 246, 417 (1995).
107. W. Cencek and J. Rychlewski, J. Chem. Phys. 102, 2533 (1995).
108. J. Komasa and J. Rychlewski, Mol. Phys. 91, 909 (1997).
109. W. Cencek and J. Rychlewski, Chem. Phys. Lett. 320, 549 (2000).
110. J. Komasa, J. Rychlewski, and K. Jankowski, Phys. Rev. A 65, 042507 (2002).
111. J. Komasa and J. Rychlewski, Chem. Phys. Lett. 342, 185 (2001).
112. W. Cencek and W. Kutzelnigg, J. Chem. Phys. 105, 5878 (1996).
113. W. Cencek, J. Rychlewski, R. Jaquet, et al., J. Chem. Phys. 108, 2831 (1998).
114. K. Pachucki and J. Komasa, J. Chem. Phys. 125, 204304 (2006).
115. B.J. Persson and P.R. Taylor, J. Chem. Phys. 105, 5915 (1996).
116. P. Dahle, dr.philos thesis, University of Oslo, May 2004.
117. P. Dahle, T. Helgaker, D. Jonsson, et al., Phys. Chem. Chem. Phys. 9, 3112 (2007).
118. R. Polly, H.-J. Werner, P. Dahle, et al., J. Chem. Phys. 124, 234107 (2006).
119. P. Dahle, T. Helgaker, D. Jonsson, et al., Phys. Chem. Chem. Phys. 10, 3377 (2008).
120. M. Nooijen and R.J. Bartlett, J. Chem. Phys. 109, 8232 (1998).
121. S. Ten-no, Chem. Phys. Lett. 330, 169 (2000).
122. S. Ten-no, Chem. Phys. Lett. 330, 175 (2000).
123. Y. Imamura and G.E. Scuseria, J. Chem. Phys. 118, 2464 (2003).
124. N. Umezawa and T. Chikyow, Int. J. Quantum Chem. 106, 1477 (2006).
125. W. Klopper and C.C.M. Samson, J. Chem. Phys. 116, 6397 (2002).
126. F.R. Manby, J. Chem. Phys. 119, 4607 (2003).
127. S. Ten-no, Chem. Phys. Lett. 398, 56 (2004).
128. A.J. May, E. Valeev, R. Polly, et al., Phys. Chem. Chem. Phys. 7, 2710 (2005).
129. D.P. Tew and W. Klopper, J. Chem. Phys. 123, 074101 (2005).
130. E.F. Valeev, J. Chem. Phys. 125, 244106 (2006).
131. H.-J. Werner, T.B. Adler, and F.R. Manby, J. Chem. Phys. 126, 164102 (2007).
132. H. Fliegl, C. Hättig, and W. Klopper, J. Chem. Phys. 124, 044112 (2006).
133. C. Neiss, C. Hättig, and W. Klopper, J. Chem. Phys. 125, 064111 (2006).
134. H. Fliegl, W. Klopper, and C. Hättig, J. Chem. Phys. 122, 084107 (2005).
135. C. Neiss and C. Hättig, J. Chem. Phys. 126, 154101 (2007).
136. H. Fliegl, C. Hättig, and W. Klopper, Int. J. Quantum Chem. 106, 2306 (2006).
137. D.P. Tew, W. Klopper, C. Neiss, et al., Phys. Chem. Chem. Phys. 9, 1921 (2007).
138. D.P. Tew, W. Klopper, and C. Hättig, Chem. Phys. Lett. 452, 326 (2008).
139. E.F. Valeev, Phys. Chem. Chem. Phys. 10, 106 (2008).
140. T.B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007).
141. C.L. Pekeris, Phys. Rev. 112, 1649 (1958).
142. T. Kinoshita, Phys. Rev. 105, 1490 (1957).
143. A.J. Thakkar and T. Koga, Phys. Rev. A 50, 854 (1994).
144. K. Frankowski and C.L. Pekeris, Phys. Rev. 146, 46 (1966).
145. C. Schwartz, Int. J. Mod. Phys. E 15, 887 (2006).
146. H. Nakashima and H. Nakatsuji, J. Chem. Phys. 127, 224104 (2007).
147. S. Fournais, M. Hoffmann-Ostenhof, T. Hoffmann-Ostenhof, et al., Commun. Math. Phys. 255, 183 (2005).
148. E.A. Burke, Phys. Rev. 130, 1871 (1963).
149. L. Wolniewicz, J. Chem. Phys. 103, 1792 (1995).
150. Z.-C. Yan, M. Tambasco, and G.W.F. Drake, Phys. Rev. A 57, 1652 (1998).
151. J.S. Sims and S. Hagstrom, Phys. Rev. A 4, 908 (1971).
152. E. Clementi, G. Corongiu, D. Estrin, et al., Int. J. Quantum Chem. 45, 511 (1993).
153. J. Komasa, Chem. Phys. Lett. 363, 307 (2002).
154. J. Komasa, J. Chem. Phys. 115, 158 (2001).
155. O. Sinanoglu, J. Chem. Phys. 36, 3198 (1962).
156. B. Jeziorski, R. Bukowski, and K. Szalewicz, Int. J. Quantum Chem. 61, 769 (1997).
157. D.P. Tew, W. Klopper, and F.R. Manby, J. Chem. Phys. 127, 174105 (2007).
158. E.F. Valeev, Chem. Phys. Lett. 395, 190 (2004).
159. P. Wind, W. Klopper, and T. Helgaker, Theoret. Chim. Acc. 107, 173 (2002).
160. S. Kedžuch, M. Milko, and J. Noga, Int. J. Quantum Chem. 105, 929 (2005).
161. D.P. Tew and W. Klopper, J. Chem. Phys. 125, 094302 (2006).
162. S. Ten-no, J. Chem. Phys. 121, 117 (2004).
163. D. Yamaki, H. Koch, and S. Ten-no, J. Chem. Phys. 127, 144104 (2007).
164. W. Klopper, J. Chem. Phys. 102, 6168 (1995).
165. J. Noga, S. Kedžuch, and J. Šimunek, J. Chem. Phys. 127, 034106 (2007).
166. C. Villani and W. Klopper, J. Phys. B: At. Mol. Opt. Phys. 38, 2555 (2005).
167. H.-J. Werner and F.R. Manby, J. Chem. Phys. 124, 054114 (2006).
168. F.R. Manby, H.-J. Werner, T.B. Adler, et al., J. Chem. Phys. 124, 094103 (2006).
169. R.A. Bachorz, W. Klopper, and M. Gutowski, J. Chem. Phys. 126, 085101 (2007).
170. S. Ten-no, Chem. Phys. Lett. 447, 175 (2007).
171. G. Knizia and H.-J. Werner, J. Chem. Phys. 128, 154103 (2008).
172. E. Kordel, C. Villani, and W. Klopper, J. Chem. Phys. 122, 214306 (2005).
173. E. Kordel, C. Villani, and W. Klopper, Mol. Phys. 105, 2565 (2007).
174. J. Noga and W. Kutzelnigg, J. Chem. Phys. 101, 7738 (1994).
175. B. Ruscic, R.E. Pinzon, M.L. Morton, et al., J. Phys. Chem. A 108, 9979 (2004).
176. B. Ruscic, R.E. Pinzon, M.L. Morton, et al., J. Phys. Chem. A 110, 6592 (2006).
177. M.W. Chase Jr, editor, NIST-JANAF Thermochemical Tables, 4th ed. (ACS, Washington DC/AIP, New York, 1998).
178. T.A. Ruden, T. Helgaker, P. Jørgensen, et al., J. Chem. Phys. 121, 5874 (2004).
179. K.P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
180. H. Müller, R. Franke, S. Vogtner, et al., Theoret. Chim. Acc. 100, 85 (1998).
181. G. Tasi, R. Izsák, G. Matisz, et al., ChemPhysChem 7, 1664 (2006).
182. T.A. Ruden, P.R. Taylor, and T. Helgaker, J. Chem. Phys. 119, 1951 (2003).
183. M.S. Schuurman, W.D. Allen, and H.F. Schaefer III, J. Comput. Chem. 26, 1106 (2005).
184. M.S. Schuurman, W.D. Allen, P. von Ragué Schleyer, et al., J. Chem. Phys. 122, 104302 (2005).
185. K. Aarset, A.G. Császár, E.L. Sibert III, et al., J. Chem. Phys. 112, 4053 (2000).
186. A.D. Boese, W. Klopper, and J.M.L. Martin, Mol. Phys. 103, 863 (2005).
187. A.D. Boese, W. Klopper, and J.M.L. Martin, Int. J. Quantum Chem. 104, 830 (2005).
188. S.E. Wheeler, K.A. Robertson, W.D. Allen, et al., J. Phys. Chem. A 111, 3819 (2007).
189. Y.J. Bomble, J. Vázquez, M. Kállay, et al., J. Chem. Phys. 125, 064108 (2006).
190. A. Tajti, P.G. Szalay, A.G. Császár, et al., J. Chem. Phys. 121, 11599 (2004).
191. A. Karton, B. Ruscic, and J.M.L. Martin, J. Mol. Struct.: THEOCHEM 811, 345 (2007).
192. C. Puzzarini and P.R. Taylor, J. Chem. Phys. 122, 054315 (2005).
193. T.A. Ruden, T. Helgaker, P. Jørgensen, et al., Chem. Phys. Lett. 371, 62 (2003).
194. J.F. Stanton, Chem. Phys. Lett. 281, 130 (1997).
195. Y.J. Bomble, J.F. Stanton, M. Kállay, et al., J. Chem. Phys. 123, 054101 (2005).
196. A.D. Boese, M. Oren, O. Atasoylu, et al., J. Chem. Phys. 120, 4129 (2004).
197. A. Karton, E. Rabinovich, J.M.L. Martin, et al., J. Chem. Phys. 125, 144108 (2006).
198. M. Kállay and P.R. Surján, J. Chem. Phys. 115, 2945 (2001).
199. J. Olsen, unpublished.
200. S. Hirata, J. Phys. Chem. A 107, 9887 (2003).
201. A. Karton, P.R. Taylor, and J.M.L. Martin, J. Chem. Phys. 127, 064104 (2007).
202. J.M.L. Martin and O. de Oliveira, J. Chem. Phys. 111, 1843 (1999).
203. R.D. Cowan and D.C. Griffin, J. Opt. Soc. Am. 66, 1010 (1976).
204. A. Rutkowski, J. Phys. B: At. Mol. Opt. Phys. 19, 149 (1986).
205. A. Rutkowski, J. Phys. B: At. Mol. Opt. Phys. 19, 3431 (1986).
206. A. Rutkowski, J. Phys. B: At. Mol. Opt. Phys. 19, 3443 (1986).
207. W. Kutzelnigg, Z. Phys. D 11, 15 (1989).
208. W. Kutzelnigg, E. Ottschofski, and R. Franke, J. Chem. Phys. 102, 1752 (1995).
209. E. Ottschofski and W. Kutzelnigg, J. Chem. Phys. 106, 6634 (1997).
210. W. Klopper, J. Comput. Chem. 18, 20 (1997).
211. W. Klopper, S. Coriani, T. Helgaker, et al., J. Phys. B: At. Mol. Opt. Phys. 37, 3753 (2004).
212. G. Tarczay, A.G. Császár, W. Klopper, et al., Mol. Phys. 99, 1769 (2001).
213. A.C. Hennum, W. Klopper, and T. Helgaker, J. Chem. Phys. 115, 7356 (2001).
214. C. Michauk and J. Gauss, J. Chem. Phys. 127, 044106 (2007).
215. T. Helgaker, A.C. Hennum, and W. Klopper, J. Chem. Phys. 125, 024102 (2006).
216. S. Coriani, T. Helgaker, P. Jørgensen, et al., J. Chem. Phys. 121, 6591 (2004).
217. M. Douglas and N.M. Kroll, Ann. Phys. (NY) 82, 89 (1974).
218. B.A. Hess, Phys. Rev. A 32, 756 (1985).
219. B.A. Hess, Phys. Rev. A 33, 3742 (1986).
220. G. Jansen and B.A. Hess, Phys. Rev. A 39, 6016 (1989).
221. C. Chang, M. Pelissier, and P. Durand, Phys. Scr. 34, 394 (1986).
222. E. van Lenthe, E.J. Baerends, and J.G. Snijders, J. Chem. Phys. 99, 4597 (1993).
223. E. van Lenthe, E.J. Baerends, and J.G. Snijders, J. Chem. Phys. 101, 9783 (1994).
224. W. Klopper, J.H. van Lenthe, and A.C. Hennum, J. Chem. Phys. 113, 9957 (2000).
225. K.G. Dyall, J. Chem. Phys. 106, 9618 (1997).
226. K.G. Dyall, J. Chem. Phys. 109, 4301 (1998).
227. K.G. Dyall and T. Enevoldsen, J. Chem. Phys. 111, 10000 (1999).
228. K.G. Dyall, J. Chem. Phys. 115, 9136 (2001).
229. W. Kutzelnigg and W. Liu, J. Chem. Phys. 123, 241102 (2005).
230. W. Kutzelnigg and W. Liu, Mol. Phys. 104, 2225 (2006).
231. W. Liu and W. Kutzelnigg, J. Chem. Phys. 126, 114107 (2007).
232. W. Ktuzelnigg and W. Liu, Chem. Phys. 349, 133 (2008).
233. C. van Wüllen and C. Michauk, J. Chem. Phys. 123, 204113 (2005).
234. D. Feller, K.A. Peterson, W.A. de Jong, et al., J. Chem. Phys. 118, 3510 (2003).
235. O.L. Polyansky, A.G. Császár, S.V. Shirin, et al., Science 299, 539 (2003).
236. P. Pyykkö, K.G. Dyall, A.G. Császár, et al., Phys. Rev. A 63, 024502 (2001).
237. K.G. Dyall, C.W. Bauschlicher Jr, D.W. Schwenke, et al., Chem. Phys. Lett. 348, 497 (2001).
238. P. Pyykkö, M. Tokman, and L.N. Labzowsky, Phys. Rev. A 57, R689 (1998).
239. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford University Press, New York, 1956).
240. W. Kołos and L. Wolniewicz, J. Chem. Phys. 41, 3663 (1964).
241. H. Sellers and P. Pulay, Chem. Phys. Lett. 103, 463 (1984).
242. H. Sellers, Chem. Phys. Lett. 109, 339 (1984).
243. N.C. Handy, Y. Yamaguchi, and H.F. Schaefer III, J. Chem. Phys. 84, 4481 (1986).
244. N.C. Handy and A.M. Lee, Chem. Phys. Lett. 252, 425 (1996).
245. W. Kutzelnigg, Mol. Phys. 90, 909 (1997).
246. J.O. Jensen and D.R. Yarkony, J. Chem. Phys. 89, 975 (1988).
247. W. Cencek and W. Kutzelnigg, Chem. Phys. Lett. 266, 383 (1997).
248. D. Schwenke, J. Phys. Chem. A 105, 2352 (2001).
249. E.F. Valeev and C.D. Sherill, J. Chem. Phys. 118, 3921 (2003).
250. S.L. Mielke, D.W. Schwenke, and K.A. Peterson, J. Chem. Phys. 122, 224313 (2005).
251. M. Przybytek and B. Jeziorski, J. Chem. Phys. 123, 134315 (2005).
252. J. Gauss, A. Tajti, M. Kállay, et al., J. Chem. Phys. 125, 144111 (2006).
253. H.-J. Werner, M. Kállay, and J. Gauss, J. Chem. Phys. 128, 034305 (2008).
254. J.A. Pople, M. Head-Gordon, D.J. Fox, et al., J. Chem. Phys. 90, 5622 (1989).
255. L.A. Curtiss, C. Jones, G.W. Trucks, et al., J. Chem. Phys. 93, 2537 (1990).
256. L.A. Curtiss, K. Raghavachari, G.W. Trucks, et al., J. Chem. Phys. 94, 7221 (1991).
257. L.A. Curtiss, K. Raghavachari, P.C. Redfern, et al., J. Chem. Phys. 109, 7764 (1998).
258. L.A. Curtiss, P.C. Redfern, and K. Raghavachari, J. Chem. Phys. 126, 084108 (2007).
259. N.J. DeYonker, T.R. Cundari, and A.K. Wilson, J. Chem. Phys. 124, 114104 (2006).
260. N.J. DeYonker, T. Grimes, S. Yockel, et al., J. Chem. Phys. 125, 104111 (2006).
261. G.A. Petersson and M.A. Al-Laham, J. Chem. Phys. 94, 6081 (1991).
262. G.A. Petersson, T.G. Tensfeldt, and J.A. Montgomery Jr, J. Chem. Phys. 94, 6091 (1991).
263. J.A. Montgomery Jr, J.W. Ochterski, and G.A. Petersson, J. Chem. Phys. 101, 5900 (1994).
264. J.W. Ochterski, G.A. Petersson, and J.A. Montgomery Jr, J. Chem. Phys. 104, 2598 (1996).
265. G.A. Petersson, D.K. Malick, W.G. Wilson, et al., J. Chem. Phys. 109, 10570 (1998).
266. J.A. Montgomery Jr, M.J. Frisch, J.W. Ochterski, et al., J. Chem. Phys. 110, 2822 (1999).
267. J.A. Montgomery Jr, M.J. Frisch, J.W. Ochterski, et al., J. Chem. Phys. 112, 6532 (2000).
268. A.L.L. East and W.D. Allen, J. Chem. Phys. 99, 4638 (1993). (1993).
269. A.G. Császár, W.D. Allen, and H.F. Schaefer III, J. Chem. Phys. 108, 9751 (1998).
270. P.L. Fast, M.L. Sánchez, and D.G. Truhlar, Chem. Phys. Lett. 306, 407 (1999).
271. P.L. Fast, J. Corchado, M.L. Sánchez, et al., J. Phys. Chem. A 103, 3139 (1999).
272. P.L. Fast, J.C. Corchado, M.L. Sánchez, et al., J. Phys. Chem. A 103, 5129 (1999).
273. P. Ho and C.F. Melius, J. Phys. Chem. 99, 2166 (1995).
274. J.A. Miller and S.J. Klippenstein, J. Phys. Chem. A 107, 2680 (2003).
275. W. Klopper and H.P. Lüthi, Mol. Phys. 96, 559 (1999).
276. W. Klopper, J.G.C.M. van Duijneveldt-van de Rijdt, and F.B. van Duijneveldt, Chem. Phys. Phys. Chem. 2, 2227 (2000).
277. M.S. Gordon and D.G. Truhlar, J. Am. Chem. Soc. 108, 5412 (1986).
278. P.E.M. Siegbahn, M.R.A. Blomberg, and M. Svensson, Chem. Phys. Lett. 223, 35 (1994).
279. D. Feller and D.A. Dixon, J. Phys. Chem. A 103, 6413 (1999).
280. D. Feller and D.A. Dixon, J. Phys. Chem. A 107, 9641 (2003).
281. L. Pollack, T.L. Windus, W.A. de Jong, et al., J. Phys. Chem. A 109, 6934 (2005).
282. M.T. Nguyen, M.H. Matus, W.A. Lester, et al., J. Phys. Chem. A 112, 2082 (2008).
283. D. Feller and K.A. Peterson, J. Chem. Phys. 108, 154 (1998).
284. D. Feller and K.A. Peterson, J. Chem. Phys. 110, 8384 (1999).
285. L. Bytautas and K. Ruedenberg, J. Chem. Phys. 121, 10905 (2004).
286. L. Bytautas and K. Ruedenberg, J. Chem. Phys. 124, 174304 (2006).
287. L.A. Curtiss, P.C. Redfern, and K. Raghavachari, J. Chem. Phys. 123, 124107 (2005).
288. D.S. Ho, N.J. DeYonker, A.K. Wilson, et al., J. Phys. Chem. A 110, 9767 (2006).
289. N.J. DeYonker, D.S. Ho, A.K. Wilson, et al., J. Phys. Chem. A 111, 10776 (2007).
290. N.J. DeYonker, K.A. Peterson, G. Steyl, et al., J. Phys. Chem. A 111, 11269 (2007).
291. T.V. Grimes, A.K. Wilson, N.J. DeYonker, et al., J. Chem. Phys. 127, 154117 (2007).
292. N.J. DeYonker, B. Mintz, T.R. Cundari, et al., J. Chem. Theory Comput. 4, 328 (2008).
293. K.A. Peterson, D.E. Woon, and T.H. Dunning Jr, J. Chem. Phys. 100, 7410 (1994).
294. J.M.L. Martin, Chem. Phys. Lett. 259, 669 (1996).
295. G. Tarczay, A.G. Császár, W. Klopper, et al., J. Chem. Phys. 110, 11971 (1999).
296. P.L. Fast, M.L. Sánchez, J.C. Corchado, et al., J. Chem. Phys. 110, 11679 (1999).
297. Y. Zhao, B.J. Lynch, and D.G. Truhlar, J. Phys. Chem. A 108, 4786 (2004).
298. Y. Zhao, B.J. Lynch, and D.G. Truhlar, Phys. Chem. Chem. Phys. 7, 43 (2005).
299. E.E. Dahlke, M.A. Orthmeyer, and D.G. Truhlar, J. Phys. Chem. B 112, 2372 (2008).
300. T. Schwabe and S. Grimme, Phys. Chem. Chem. Phys. 8, 4398 (2006).
301. J.M. Rodgers, P.L. Fast, and D.G. Truhlar, J. Chem. Phys. 112, 3141 (2000).
302. M. Heckert, M. Kallay, and J. Gauss, Mol. Phys. 103, 2109 (2005).
303. M.E. Harding, J. Gauss, K. Pflüger, et al., J. Phys. Chem. A 111, 13623 (2007).
304. A. Karton and J.M.L. Martin, Theor. Chem. Acc. 115, 330 (2006).
305. F. Jensen, Theor. Chem. Acc. 113, 267 (2005).
306. W. Kutzelnigg, Int. J. Quantum Chem. 51, 447 (1994).
307. W. Klopper and W. Kutzelnigg, J. Mol. Struct.: THEOCHEM 135, 339 (1986).
308. D.W. Schwenke, J. Chem. Phys. 122, 014107 (2005).
309. K.A. Peterson, T.B. Adler, and H.-J. Werner, J. Chem. Phys. 128, 084102 (2008).