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Performance of Block Correlated Coupled Cluster Method with the CASSCF Reference Function for Carbon–Carbon Bond Breaking in Hydrocarbons

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Advances in the Theory of Atomic and Molecular Systems

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 19))

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Abstract

The block correlated coupled cluster method, with the complete active-space self-consistent-field reference function (CAS-BCCC), has been applied to investigate the bond-breaking potential energy surfaces (PESs) for a C–C bond in two alkanes (ethane and 2,3-dimethyl-butane) and a C=C bond in two alkenes (ethylene and 2,3-dimethyl-2-butene). The results are compared with those from other multireference methods (CASPT2, MR-CISD, and MR-CISD+Q). It is demonstrated that the CAS-BCCC method can provide more accurate PESs for C–C bond-breaking PESs than CASPT2 and MR-CISD. The overall performance of CAS-BCCC is shown to be comparable to that of MR-CISD+Q for systems under study.

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References

  1. A. Dutta, C. D. Sherrill, J. Chem. Phys. 118, 1610 (2003)

    Article  CAS  Google Scholar 

  2. M. L. Abrams, C. D. Sherrill, J. Phys. Chem. A 107, 5611 (2003)

    Article  CAS  Google Scholar 

  3. L. B. Harding, Y. Georgievskii, S. J. Klippenstein, J. Phys. Chem. A 109, 4646 (2005)

    Article  CAS  Google Scholar 

  4. A. A. Golubeva, A. V. Nemukhin, S. J. Klippenstein, L. B. Harding, A. I. Krylov, J. Phys. Chem. A 111, 13264 (2007)

    Article  CAS  Google Scholar 

  5. L. B. Harding, S. J. Klippenstein, L. B. Harding, Phys. Chem. Chem. Phys. 9, 4055 (2007)

    Article  CAS  Google Scholar 

  6. Y. Ge, M. S. Gordon, P. Piecuch, J. Chem. Phys. 127, 174106 (2007)

    Article  CAS  Google Scholar 

  7. Y. Ge, M. S. Gordon, P. Piecuch, M. Wloch, J. R. Gour, J. Phys. Chem. A 112, 11873 (2008)

    Article  CAS  Google Scholar 

  8. B. O. Roos, P. Bruna, S. D. Peyerimhoff, R. Shepard, D. L. Cooper, J. Gerratt, M. Raimondi, Ab Initio Methods in Quantum Chemistry, II (Wiley, New York, 1987)

    Google Scholar 

  9. K. Andersson, P.-Å. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. A 94, 5483 (1990)

    Article  CAS  Google Scholar 

  10. K. Andersson, P.-Å. Malmqvist, B. O. Roos, J. Chem. Phys. 96, 1218 (1992)

    Article  CAS  Google Scholar 

  11. D. Mukherjee, R. K. Moitra, A. Mukhopadhyay, Mol. Phys. 33, 955 (1977)

    Article  CAS  Google Scholar 

  12. A. Haque, D. Mukherjee, J. Chem. Phys. 80, 5058 (1984)

    Article  CAS  Google Scholar 

  13. I. Lindgren, Int. J. Quantum Chem. S12, 33 (1978)

    Google Scholar 

  14. W. Kutzelnigg, J. Chem. Phys. 77, 3081 (1982)

    Article  CAS  Google Scholar 

  15. A. Haque, U. Kaldor, Chem. Phys. Lett. 117, 347 (1986)

    Article  Google Scholar 

  16. S. R. Hughes, U. Kaldor, Chem. Phys. Lett. 194, 99 (1992)

    Article  CAS  Google Scholar 

  17. R. Offerman, W. Ey, H. Kummel, Nucl. Phys. A 273, 349 (1976)

    Article  Google Scholar 

  18. R. Offerman, Nucl. Phys. A 273, 368 (1976)

    Article  Google Scholar 

  19. W. Ey, Nucl. Phys. A 296, 189 (1978)

    Article  Google Scholar 

  20. B. Jeziorski, H. J. Monkhorst, Phys. Rev. A 24, 1668 (1981)

    Article  CAS  Google Scholar 

  21. L. Stolarczyk, H. J. Monkhorst, Phys. Rev. A 32, 743 (1985)

    Article  Google Scholar 

  22. B. Jeziorski, J. Paldus, J. Chem. Phys. 88, 5673 (1988)

    Article  CAS  Google Scholar 

  23. L. Meissner, K. Jankowski, J. Wasilewski, Int. J. Quantum Chem 34, 535 (1988)

    Article  CAS  Google Scholar 

  24. J. Paldus, J. Pylypow, B. Jeziorski, in Many Body Methods in Quantum Chemistry, Lecture Notes in Chemistry, vol. 52, ed. by U. Kaldor (Springer, Berlin, 1989)

    Google Scholar 

  25. P. Piecuch, J. Paldus, Theor. Chim. Acta 83, 69 (1992)

    Article  Google Scholar 

  26. A. Balkova, S. A. Kucharski, L. Meissner, R. J. Bartlett, Theor. Chim. Acta 80, 335 (1991)

    Article  CAS  Google Scholar 

  27. X. Li, J. Paldus, J. Chem. Phys. 119, 5320 (2003)

    Article  CAS  Google Scholar 

  28. X. Li, J. Paldus, J. Chem. Phys. 119, 5346 (2003)

    Article  CAS  Google Scholar 

  29. X. Li, J. Paldus, J. Chem. Phys. 124, 034112 (2006)

    Article  CAS  Google Scholar 

  30. M. Hanrath, J. Chem. Phys. 123, 084102 (2005)

    Article  CAS  Google Scholar 

  31. U. S. Mahapatra, B. Datta, B. Bandyopadhyay, D. Mukherjee, Adv. Quantum Chem. 30, 163 (1998)

    Article  CAS  Google Scholar 

  32. U. S. Mahapatra, B. Datta, D. Mukherjee, J. Phys. Chem. A 103, 1822 (1999)

    Article  CAS  Google Scholar 

  33. U. S. Mahapatra, B. Datta, D. Mukherjee, J. Chem. Phys. 110, 6171 (1999)

    Article  CAS  Google Scholar 

  34. S. Chattopadhyay, U. S. Mahapatra, D. Mukherjee, J. Chem. Phys. 112, 7939 (2000)

    Article  CAS  Google Scholar 

  35. S. Chattopadhyay, D. Pahari, D. Mukherjee, U. S. Mahapatra, J. Chem. Phys. 120, 5968 (2004)

    Article  CAS  Google Scholar 

  36. I. Hubac, P. Neogrady, Phys. Rev. 50, 4558 (1994)

    Article  CAS  Google Scholar 

  37. J. Pittner, J. Chem. Phys. 118, 10876 (2003)

    Article  CAS  Google Scholar 

  38. J. Pittner, O. Demel, J. Chem. Phys. 122, 181101 (2005)

    Article  CAS  Google Scholar 

  39. I. Hubac, J. Pittner, P. Carsky, J. Chem. Phys. 112, 8779 (2000)

    Article  CAS  Google Scholar 

  40. F. A. Evangelista, W. D. Allen, H. F. Schaefer III, J. Chem. Phys. 125, 154113 (2006)

    Article  CAS  Google Scholar 

  41. F. A. Evangelista, W. D. Allen, H. F. Schaefer III, J. Chem. Phys. 127, 024102 (2007)

    Article  CAS  Google Scholar 

  42. F. A. Evangelista, A. C. Simmonett, W. D. Allen, H. F. Schaefer III, J. Gauss, J. Chem. Phys. 128, 124104 (2008)

    Article  CAS  Google Scholar 

  43. N. Oliphant, L. Adamowicz, J. Chem. Phys. 94, 1229 (1991)

    Article  CAS  Google Scholar 

  44. P. Piecuch, N. Oliphant, L. Adamowicz, J. Chem. Phys. 99, 1875 (1993)

    Article  CAS  Google Scholar 

  45. P. Piecuch, S. A. Kucharski, R. J. Bartlett, J. Chem. Phys. 110, 6103 (1999)

    Article  CAS  Google Scholar 

  46. L. Adamowicz, J.-P. Malrieu, V. V. Ivanov, J. Chem. Phys. 112, 10075 (2000)

    Article  CAS  Google Scholar 

  47. S. R. Langhoff, E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974)

    Article  CAS  Google Scholar 

  48. E. R. Davidson, D. W. Silver, Chem. Phys. Lett. 52, 403 (1977)

    Article  CAS  Google Scholar 

  49. W. Duch, G. H. F. Diercksen, J. Chem. Phys. 101, 3018 (1994)

    Article  CAS  Google Scholar 

  50. K. A. Peterson, A. K. Wilson, D. W. Woon, J. T. H. Dunning, Theor. Chem. Acc. 97, 251 (1997)

    Article  CAS  Google Scholar 

  51. I. Shavitt, Mol. Phys. 94, 3 (1998)

    Article  CAS  Google Scholar 

  52. J. Cabrero, R. Caballol, J.-P. Malrieu, Mol. Phys. 100, 919 (2002)

    Article  CAS  Google Scholar 

  53. V. Vallet, P. Macak, U. Wahlgren, I. Grenthe, Theor. Chem. Acc. 115, 145 (2006)

    Article  CAS  Google Scholar 

  54. X. Li, J. Paldus, J. Chem. Phys. 107, 6257 (1997)

    Article  CAS  Google Scholar 

  55. X. Li, J. Paldus, J. Chem. Phys. 108, 637 (1998)

    Article  CAS  Google Scholar 

  56. X. Li, J. Paldus, J. Chem. Phys. 110, 2844 (1999)

    Article  CAS  Google Scholar 

  57. X. Li, J. Paldus, J. Chem. Phys. 113, 9966 (2000)

    Article  CAS  Google Scholar 

  58. X. Li, J. Paldus, Mol. Phys. 98, 1185 (2000)

    Article  CAS  Google Scholar 

  59. X. Li, J. Paldus, J. Chem. Phys. 124, 174101 (2006)

    Article  CAS  Google Scholar 

  60. X. Li, J. Paldus, J. Chem. Phys. 125, 164107 (2006)

    Article  CAS  Google Scholar 

  61. A. I. Krylov, Chem. Phys. Lett. 338, 375 (2001)

    Article  CAS  Google Scholar 

  62. A. I. Krylov, Chem. Phys. Lett. 350, 522 (2001)

    Article  CAS  Google Scholar 

  63. A. I. Krylov, C. D. Sherrill, J. Chem. Phys. 116, 3194 (2002)

    Article  CAS  Google Scholar 

  64. L. V. Slipchenko, A. I. Krylov, J. Chem. Phys. 117, 4694 (2002)

    Article  CAS  Google Scholar 

  65. J. S. Sears, C. D. Sherrill, A. I. Krylov, J. Chem. Phys. 118, 9084 (2003)

    Article  CAS  Google Scholar 

  66. Y. H. Shao, M. Head-Gordon, A. I. Krylov, J. Chem. Phys. 118, 4807 (2003)

    Article  CAS  Google Scholar 

  67. T. Van Voorhis, M. Head-Gordon, Chem. Phys. Lett. 317, 575 (2000)

    Article  Google Scholar 

  68. T. Van Voorhis, M. Head-Gordon, J. Chem. Phys. 112, 5633 (2000)

    Article  Google Scholar 

  69. A. I. Krylov, C. D. Sherrill, E. F. C. Byrd, M. Head-Gordon, J. Chem. Phys. 109, 10669 (1998)

    Article  CAS  Google Scholar 

  70. A. I. Krylov, C. D. Sherrill, M. Head-Gordon, J. Chem. Phys. 113, 6509 (2000)

    Article  CAS  Google Scholar 

  71. C. D. Sherrill, A. I. Krylov, E. F. C. Byrd, M. Head-Gordon, J. Chem. Phys. 109, 4171 (1998)

    Article  CAS  Google Scholar 

  72. R. C. Lochan, M. Head-Gordon, J. Chem. Phys. 126, 164101 (2007)

    Article  CAS  Google Scholar 

  73. S. R. Gwaltney, M. Head-Gordon, Chem. Phys. Lett. 323, 21 (2000)

    Article  CAS  Google Scholar 

  74. S. R. Gwaltney, C. D. Sherrill, M. Head-Gordon, A. I. Krylov, J. Chem. Phys. 113, 3548 (2000)

    Article  CAS  Google Scholar 

  75. S. R. Gwaltney, M. Head-Gordon, J. Chem. Phys. 115, 2014 (2001)

    Article  CAS  Google Scholar 

  76. S. R. Gwaltney, E. F. C. Byrd, T. Van Voorhis, M. Head-Gordon, Chem. Phys. Lett. 353, 359 (2002)

    Article  CAS  Google Scholar 

  77. P. Piecuch, K.Kowalski, I. S. O. Pimienta, M. J. McGuire, Int. Rev. Phys. Chem. 21, 527 (2002)

    Article  CAS  Google Scholar 

  78. K. Kowalski, P. Piecuch, J. Chem. Phys. 116, 7411 (2002)

    Article  CAS  Google Scholar 

  79. M. Włoch, J. R. Gour, K. Kowalski, P. Piecuch, J. Chem. Phys. 122, 214107 (2005)

    Article  CAS  Google Scholar 

  80. P. Piecuch, K. Kowalski, I. S. O. Pimienta, P. D. Fan, M. Lodriguito, M. J. McGuire, S. A. Kucharski, T. Kuś, M. Musiał, Theor. Chem. Acc. 112, 349 (2004)

    Article  CAS  Google Scholar 

  81. P. Piecuch, M. Włoch, J. Chem. Phys. 123, 224105 (2005)

    Article  CAS  Google Scholar 

  82. A. Kinal, P. Piecuch, J. Phys. Chem. A 111, 734 (2007)

    Article  CAS  Google Scholar 

  83. M. Włoch, J. R. Gour, P. Piecuch, J. Phys. Chem. A 111, 11359 (2005)

    Article  CAS  Google Scholar 

  84. P. Piecuch, M. Włoch, K. Kowalski, A. J. C. Varandas, Theor. Chem. Acc. 120, 59 (2008)

    Article  CAS  Google Scholar 

  85. J. Zheng, J. R. Gour, J. J. Lutz, M. Włoch, P. Piecuch, D. G. Truhlar, J. Chem. Phys. 128, 044108 (2008)

    Article  CAS  Google Scholar 

  86. P. Piecuch, L. Adamowicz, J. Chem. Phys. 100, 5792 (1994)

    Article  CAS  Google Scholar 

  87. P. Piecuch, L. Adamowicz, Chem. Phys. Lett. 221, 121 (1994)

    Article  CAS  Google Scholar 

  88. K. Kowalski, S. Hirata, M. Włoch, P. Piecuch, T. L. Windus, J. Chem. Phys. 123, 074319 (2005)

    Article  CAS  Google Scholar 

  89. K. Kowalski, P. Piecuch, J. Chem. Phys. 113, 8490 (2000)

    Article  CAS  Google Scholar 

  90. K. Kowalski, P. Piecuch, Chem. Phys. Lett. 344, 165 (2001)

    Article  CAS  Google Scholar 

  91. K. Kowalski, P. Piecuch, J. Chem. Phys. 115, 643 (2001)

    Article  CAS  Google Scholar 

  92. P. Piecuch, S. Hirata, K. Kowalski, P. D. Fan, T. L. Windus, Int. J. Quantum Chem. 106, 79 (2006)

    Article  CAS  Google Scholar 

  93. J. R. Gour, P. Piecuch, M. Włoch, J. Chem. Phys. 123, 134113 (2005)

    Article  CAS  Google Scholar 

  94. D. I. Lyakh, V. V. Ivanov, L. Adamowicz, J. Chem. Phys. 122, 024108 (2005)

    Article  CAS  Google Scholar 

  95. P. Piecuch, S. A. Kucharski, V. Špirko, J. Chem. Phys. 111, 6679 (1999)

    Article  CAS  Google Scholar 

  96. S. H. Li, J. Chem. Phys. 120, 5017 (2004)

    Article  CAS  Google Scholar 

  97. T. Fang, S. Li, J. Chem. Phys. 127, 204108 (2007)

    Article  CAS  Google Scholar 

  98. J. Shen, T. Fang, W. Hua, S. Li, J. Phys. Chem. A 112, 4703 (2008)

    Article  CAS  Google Scholar 

  99. T. Fang, J. Shen, S. Li, J. Chem. Phys. 128, 224107 (2008)

    Article  CAS  Google Scholar 

  100. J. Shen, T. Fang, S. Li, Y. Jiang, J. Phys. Chem. A 112, 4703 (2008)

    Article  CAS  Google Scholar 

  101. T. Fang, J. Shen, S. Li, J. Chem. Phys. 129, 234106 (2008)

    Article  CAS  Google Scholar 

  102. J. Shen, T. Fang, S. Li, Sci. China Ser. B-Chem. 51, 1197 (2008)

    Article  CAS  Google Scholar 

  103. J. Shen, T. Fang, S. Li, Y. Jiang, Chem. J. Chinese Uni. 29, 2341 (2008)

    CAS  Google Scholar 

  104. H.-J. Werner, Mol. Phys. 89, 645 (1996)

    Article  CAS  Google Scholar 

  105. P. Celani, H.-J. Werner, J. Chem. Phys. 112, 5546 (2000)

    Article  CAS  Google Scholar 

  106. H.-J. Werner, E. A. Reinsch, J. Chem. Phys. 76, 3144 (1982)

    Article  CAS  Google Scholar 

  107. H.-J. Werner, P. J. Knowles, J. Chem. Phys. 89, 5803 (1988)

    Article  CAS  Google Scholar 

  108. P. J. Knowles, H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988)

    Article  CAS  Google Scholar 

  109. P. J. Knowles, H.-J. Werner, Theor. Chim. Acta 84, 95 (1992)

    Article  CAS  Google Scholar 

  110. S. Hirata, R. J. Bartlett, Chem. Phys. Lett. 321, 216 (2000)

    Article  CAS  Google Scholar 

  111. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993)

    Article  CAS  Google Scholar 

  112. H.-J. Werner, P. J. Knowles, R. Lindh et al., MOLPRO,Version2006.1, a package of ab initio programs

    Google Scholar 

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Authors and Affiliations

  1. School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of Ministry of Education, Institute of Theoretical and Computational Chemistry, Nanjing University, 210093, Nanjing, China

    Jun Shen, Tao Fang & Shuhua Li

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  1. Jun Shen
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  2. Tao Fang
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  3. Shuhua Li
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Editors and Affiliations

  1. Department of Chemistry, Michigan State University, 48824, East Lansing, MI, USA

    Piotr Piecuch

  2. Laboratoire de Chimie Physique CNRS and UPMC, 11 Rue Pierre et Marie Curie, F-75005, Paris, France

    Jean Maruani

  3. Instituto de Física Fundamental, CSIC, Serrano 123, E-28006, Madrid, Spain

    Gerardo Delgado-Barrio

  4. Physical & Theoretical Chemistry Laboratry, University of Oxford, South Parks Road, OX1 3QZ, Oxford, UK

    Stephen Wilson

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Shen, J., Fang, T., Li, S. (2009). Performance of Block Correlated Coupled Cluster Method with the CASSCF Reference Function for Carbon–Carbon Bond Breaking in Hydrocarbons. In: Piecuch, P., Maruani, J., Delgado-Barrio, G., Wilson, S. (eds) Advances in the Theory of Atomic and Molecular Systems. Progress in Theoretical Chemistry and Physics, vol 19. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-2596-8_11

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