Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis

Journal of Chemical Physics

Volumn 114, Issue 9, 2001, Pages 3919-3928

  Hirata, So ^a   Nooijen, Marcel ^b   Grabowski, Ireneusz ^a   Bartlett, Rodney J ^a  

^a UNIVERSITY OF FLORIDA   (United States)

^b PRINCETON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTER SIMULATION; EQUATIONS OF MOTION; HAMILTONIANS; PERTURBATION TECHNIQUES;

COUPLED-CLUSTER (CC) METHODS; RAYLEIGH-SCHRODINGER PERTURBATION THEORY; WAVEFUNCTIONS;

ELECTRON ENERGY LEVELS;

EID: 0035280359     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1346578     Document Type: Article

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103. N. Oliphant and L. Adamowicz, J. Chem. Phys. 95, 6645 (1991).
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110. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
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113. S. A. Kucharski and R. J. Bartlett, Chem. Phys. Lett. 206, 574 (1993).
114. O. Christiansen, H. Koch, and P. Jørgensen, Chem. Phys. Lett. 243, 409 (1995).
115. H. Koch, O. Christiansen, P. Jørgensen, A. M. Sanchez de Merás, and T. Helgaker, J. Chem. Phys. 106, 1808 (1997).
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130. J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 164, 57 (1989).
131. J. Koch and P. Jørgensen, J. Chem. Phys. 93, 3333 (1990).
132. H. Koch, H. J. Aa. Jensen, P. Jørgensen, and T. Helgaker, J. Chem. Phys. 93, 3345 (1990).
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135. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
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140. H. Koch, O. Christiansen, P. Jørgensen, and J. Olsen, Chem. Phys. Lett. 244, 75 (1995).
141. O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 103, 7429 (1995).
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143. M. Head-Gordon, R. J. Rico, M. Oumi, and T. J. Lee, Chem. Phys. Lett. 219, 21 (1994).
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149. T. D. Crawford and J. F. Stanton, Int. J. Quantum Chem. 70, 601 (1998).
150. M. Nooijen and J. G. Snijders, J. Chem. Phys. 102, 1681 (1995).
151. L. Meissner and M. Nooijen, J. Chem. Phys. 102, 9604 (1995).
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153. S. R. Gwaltney and M. Head-Gordon, Chem. Phys. Lett. 323, 21 (2000).
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156. M. Kálley and P. R. Surján, J. Chem. Phys. 113, 1359 (2000).
157. S. Hirata, M. Nooijen, and R. J. Bartlett, Chem. Phys. Lett. 326, 255 (2000).
158. J. Olsen, J. Chem. Phys. 113, 7140 (2000).
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160. P. J. Knowles, K. Somasundram, N. C. Handy, and K. Hirao, Chem. Phys. Lett. 113, 8 (1985).
161. J. Olsen, O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 105, 5082 (1996).
162. O. Christiansen, J. Olsen, P. Jørgensen, H. Koch, and P.-Å. Malmqvist, Chem. Phys. Lett. 261, 369 (1996).
163. S. Zarrabian and R. J. Bartlett, Chem. Phys. Lett. 153, 133 (1988).
164. S. Zarrabian, W. D. Laidig, and R. J. Bartlett, Phys. Rev. A 41, 4711 (1990).
165. S. Zarrabian and J. Paldus, Int. J. Quantum Chem. 38, 761 (1990).
166. S. Hirata, M. Nooijen, and R. J. Bartlett, Chem. Phys. Lett. 328, 459 (2000).
167. E. A. Salter, G. W. Trucks, and R. J. Bartlett, J. Chem. Phys. 90, 1752 (1989).
168. POLYMER version 1.0, S. Hirata, M. Tasumi, H. Torii, S. Iwata, M. Head-Gordon, and R. J. Bartlett, 1999.
169. P. J. Knowles and N. C. Handy, Chem. Phys. Lett. 111, 315 (1984).
170. J. Olsen, B. O. Roos, P. Jørgensen, and H. J. Aa. Jensen, J. Chem. Phys. 89, 2185 (1988).
171. R. J. Harrison and S. Zarrabian, Chem. Phys. Lett. 158, 393 (1989).
172. K. Hirao and H. Nakatsuji, J. Comput. Phys. 45, 246 (1982).
173. E. R. Davidson, J. Comput. Phys. 17, 87 (1975).
174. J. A. Pople, H. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem., Quantum Chem. Symp. 13, 225 (1979).
175. P. Pulay, J. Chem. Phys. 78, 5043 (1983).
176. ACES II is a program product of the Quantum Theory Project, University of Florida written by J. F. Stanton, J. Gauss, J. D. Watts et al., 1998.
177. Integral packages included are VMOL (J. Almlöf and P. R. Taylor);
178. VPROPS (P. Taylor);
179. ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, and P. R. Taylor).
180. C. A. White, J. Kong, D. R. Maurice et al., Q-CHEM, Version 1.2, Q-Chem, Inc., Pittsburgh, PA (1998).
181. (2).