Coupled Cluster Treatment Of Intramonomer Correlation Effects In Intermolecular Interactions

Challenges and Advances in Computational Chemistry and Physics

Volumn 11, Issue , 2010, Pages 267-298

  Korona, Tatiana ^a  

^a UNIVERSITY OF WARSAW   (Poland)

Author keywords

Coupled cluster; Intermolecular interactions; Intramonomer correlation; Symmetry adapted perturbation theory

Indexed keywords

EID: 85073245153     PISSN: 25424491     EISSN: 25424483     Source Type: Book Series    
DOI: 10.1007/978-90-481-2885-3_11     Document Type: Chapter

References (85)

1. K. Szalewicz, K. Patkowski, B. Jeziorski, Structure and Bonding 116, 43 (2005)
2. P. Hobza, R. Zahradník, K. Müller-Dethlefs, Coll. Czech. Chem. Commun. 71, 443 (2006)
3. K. Szalewicz, B. Jeziorski, J. Chem. Phys. 109, 1198 (1998)
4. G. Chalasinski, M. M. Szczesniak, Chem. Rev. 94, 1723 (1994)
5. R. J. Bartlett, J. Phys. Chem. 93, 1697 (1989)
6. S. F. Boys, F. Bernardi, Mol. Phys. 19, 553 (1970)
7. B. Jeziorski, W. Kolos, Int. J. Quantum Chem. Suppl. 12(1), 91 (1977)
8. B. Jeziorski, G. Chalasinski, K. Szalewicz, Int. J. Quantum Chem. 14, 271 (1978)
9. K. Szalewicz, B. Jeziorski, Mol. Phys. 38, 191 (1979)
10. B. Jeziorski, W. Kolos, Perturbation Approach to the Study of Weak Intermolecular Interactions. In Molecular Interactions, vol. 3, Eds. H. W. J. Ratajczak, W. J. Orville-Thomas (Wiley, New York, 1982), pp. 1–46
11. B. Jeziorski, R. Moszynski, S. Rybak, K. Szalewicz, Many-Body Theory of van der Waals Interactions. In Many-Body Methods in Quantum Chemistry, Lecture Notes in Chemistry, vol. 52, Ed. U. Kaldor (Springer, New York, 1989), pp. 65–94
12. S. Rybak, B. Jeziorski, K. Szalewicz, J. Chem. Phys. 95, 6576 (1991)
13. R. Moszynski, B. Jeziorski, K. Szalewicz, J. Chem. Phys. 100, 1312 (1994)
14. R. Moszynski, B. Jeziorski, S. Rybak, K. Szalewicz, H. L. Williams, J. Chem. Phys. 100, 5080 (1994)
15. R. Moszynski, S. M. Cybulski, G. Chalasinski, J. Chem. Phys. 100, 4998 (1994)
16. R. Bukowski, W. Cencek, P. Jankowski, M. Jeziorska, B. Jeziorski, S. A. Kucharski, V. F. Lotrich, A. J. Misquitta, R. Moszyński, K. Patkowski, R. Podeszwa, S. Rybak, K. Szalewicz, H. L. Williams, R. J. Wheatley, P. E. S. Wormer, P. S. Żuchowski, SAPT2008: An Ab Initio Program for Many-Body Symmetry-Adapted Perturbation Theory Calculations of Intermolecular Interaction Energies. University of Delaware and University of Warsaw (2008). URL http://www.physics.udel.edu/∼szalewic/SAPT/SAPT.html
17. B. Jeziorski, R. Moszynski, K. Szalewicz, Chem. Rev. 94, 1887 (1994)
18. J. O. Hirschfelder, I. Chem. Phys. Lett. 1, 325 (1967)
19. B. Jeziorski, W. A. Schwalm, K. Szalewicz, J. Chem. Phys. 73, 6215 (1980)
20. W. H. Adams, Int. J. Quantum Chem. 72, 393 (1999)
21. K. Patkowski, T. Korona, B. Jeziorski, J. Chem. Phys. 115, 1137 (2001)
22. R. Moszynski, B. Jeziorski, A. Ratkiewicz, S. Rybak, J. Chem. Phys. 99, 8856 (1993)
23. R. Moszynski, B. Jeziorski, K. Szalewicz, Int. J. Quantum Chem. 45, 409 (1993)
24. H. L. Williams, C. F. Chabalowski, J. Phys. Chem. A 105, 646 (2001)
25. G. Jansen, A. Heßelmann, J. Phys. Chem. A 105, 11156 (2001)
26. A. J. Misquitta, K. Szalewicz, Chem. Phys. Lett. 357, 301 (2002)
27. A. Heßelmann, G. Jansen, Chem. Phys. Lett. 357, 464 (2002)
28. A. Heßelmann, G. Jansen, Chem. Phys. Lett. 362, 319 (2002)
29. A. J. Misquitta, B. Jeziorski, K. Szalewicz, Phys. Rev. Lett. 91, 033201 (2003)
30. A. Heßelmann, G. Jansen, Chem. Phys. Lett. 367, 778 (2003)
31. A. Heßelmann, G. Jansen, Phys. Chem. Chem. Phys. 5, 5010 (2003)
32. J. Olsen, P. Jørgensen, T. Helgaker, O. Christiansen, J. Chem. Phys. 112, 9736 (2000)
33. H. J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz, P. Celani, T. Korona, A. Mitrushenkov, G. Rauhut, T. B. Adler, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, E. Goll, C. Hampel, G. Hetzer, T. Hrenar, G. Knizia, C. Köppl, Y. Liu, A. W. Lloyd, R. A. Mata, A. J. May, S. J. McNicholas, W. Meyer, M. E. Mura, A. Nicklass, P. Palmieri, K. Pflüger, R. Pitzer, M. Reiher, U. Schumann, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang, A. Wolf, Molpro, version 2008.2, a package of ab initio programs (2008). See http://www.molpro.net
34. T. Korona, B. Jeziorski, R. Moszynski, Mol. Phys. 100, 1723 (2002)
35. T. Korona, M. Przybytek, B. Jeziorski, Mol. Phys. 104, 2303 (2006)
36. T. Korona, B. Jeziorski, J. Chem. Phys. 125, 184109 (2006)
37. T. Korona, Phys. Chem. Chem. Phys. 9, 6004 (2007)
38. T. Korona, B. Jeziorski, J. Chem. Phys. 128, 144107 (2008)
39. T. Korona, J. Chem. Phys. 122, 224104 (2008)
40. T. Korona, Phys. Chem. Chem. Phys. 10, 5698 (2008)
41. T. Korona, Phys. Chem. Chem. Phys. 10, 6509 (2008)
42. T. Korona, J. Chem. Theory Comp. 5, 2663 (2009)
43. P. O. Löwdin, Phys. Rev. 97, 1474 (1955)
44. H. C. Longuet-Higgins, Proc. R. Soc. Lond. A 235, 537 (1956)
45. A. Heßelmann, G. Jansen, J. Chem. Phys. 112, 6949 (2000)
46. B. Jeziorski, R. Moszynski, Int. J. Quantum Chem. 48, 161 (1993)
47. R. Moszynski, P. S. Żuchowski, B. Jeziorski, Coll. Czech. Chem. Commun. 70, 1109 (2005)
48. J. Paldus, B. Jeziorski, Theor. Chim. Acta 73, 81 (1988)
49. H. J. Monkhorst, Int. J. Quantum Chem. Symp. 11, 421 (1977)
50. L. Adamowicz, W. D. Laidig, R. J. Bartlett, Int. J. Quantum Chem. Symp. 18, 245 (1984)
51. R. J. Bartlett, Analytical Evaluation of Gradients in Coupled Cluster and Many Body Perturbation Theory. In Geometrical Derivatives of Energy Surfaces and Molecular Properties, Eds. P. Jørgensen, J. Simons (Reidel, Dordrecht, The Netherlands, 1986), p. 35.
52. P. Jørgensen, T. Helgaker, J. Chem. Phys. 89, 1560 (1988)
53. J. G. Ángýan, G. Jansen, M. Loos, C. Hättig, B. A. Heß, Chem. Phys. Lett. 219, 267 (1994)
54. J. Oddershede, Adv. Quant. Chem. 11, 275 (1978)
55. H. L.Williams, E. M. Mas, K. Szalewicz, B. Jeziorski, J. Chem. Phys. 103, 7374 (1995)
56. O. Christiansen, P. Jørgensen, C. Hättig, Int. J. Quantum Chem. 68, 1 (1998)
57. R. J. Wheatley, J. Comput. Chem. 29, 445 (2008)
58. H. C. Longuet-Higgins, Chem. Soc. 40, 7 (1965)
59. B. I. Dunlap, J. W. D. Connolly, J. R. Sabin, J. Chem. Phys. 71, 4993 (1979)
60. B. I. Dunlap, Phys. Chem. Chem. Phys. 2, 2113 (2000)
61. H. L. Williams, K. Szalewicz, R. Moszynski, B. Jeziorski, J. Chem. Phys. 103, 4586 (1995)
62. K. Raghavachari, G. W. Trucks, J. A. Pople, M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989)
63. B. Jeziorski, M. Bulski, L. Piela, Int. J. Quantum Chem. 10, 281 (1976)
64. M. Bulski, G. Chalasinski, B. Jeziorski, Theor. Chim. Acta 52, 93 (1979)
65. P. Jankowski, B. Jeziorski, S. Rybak, K. Szalewicz, J. Chem. Phys. 92, 7441 (1990)
66. W. Kutzelnigg, D. Mukherjee, J. Chem. Phys. 107, 432 (1997)
67. T. Korona, H. L. Williams, R. Bukowski, B. Jeziorski, K. Szalewicz, J. Chem. Phys. 106, 5109 (1997)
68. K. Patkowski, K. Szalewicz, B. Jeziorski, J. Chem. Phys. 125, 154107 (2006)
69. M. Jeziorska, B. Jeziorski, J. Čížek, Int. J. Quantum Chem. 32, 149 (1987)
70. R. Moszynski, T. G. A. Heijmen, B. Jeziorski, Mol. Phys. 88, 741 (1996)
71. S. A. Kucharski, R. J. Bartlett, J. Chem. Phys. 97, 4282 (1992)
72. Y. J. Bomble, J. F. Stanton, M. Kállay, J. Gauss, J. Chem. Phys. 123 (2005)
73. D. J. Thouless, Nucl. Phys. 21, 225 (1960)
74. B. Jeziorski, K. Szalewicz, Symmetry-Adapted Perturbation Theory. In Handbook of Molecular Physics and Quantum Chemistry, vol. 3, Ed. S. Wilson (Wiley, New York, 2003), p. 232.
75. M. Kállay, MRCC, a String-Based Quantum Chemical Program Suite Written by M. Kállay. See http://www.mrcc.hu
76. M. Kállay, R. J. Surján, J. Chem. Phys. 115, 2945 (2001)
77. A. Heßelmann, G. Jansen, M. Schütz, J. Chem. Phys. 122, 014103 (2005)
78. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
79. C. Adamo, V. Barone, J. Chem. Phys. 110, 6158 (1999)
80. M. Grüning, O. V. Gritsenko, S. J. A. van Gisergen, E. J. Baerends, J. Chem. Phys. 114, 652 (2001)
81. Computational Chemistry Comparison and Benchmark DataBase. http://cccbdb.nist.gov (accessed July 1, 2008)
82. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989)
83. M. P. Hodges, A. J. Stone, E. C. Lago, J. Phys. Chem. A 102, 2455 (1998)
84. G. W. M. Vissers, P. E. S. Wormer, A. van der Avoird, Phys. Chem. Chem. Phys. 5, 4767 (2003)
85. F. Weigend, M. Häser, H. Patzelt, R. Ahlrichs, Chem. Phys. Lett. 294, 143 (1998)