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
A. Dutta, C. D. Sherrill, J. Chem. Phys. 118, 1610 (2003)
M. L. Abrams, C. D. Sherrill, J. Phys. Chem. A 107, 5611 (2003)
L. B. Harding, Y. Georgievskii, S. J. Klippenstein, J. Phys. Chem. A 109, 4646 (2005)
A. A. Golubeva, A. V. Nemukhin, S. J. Klippenstein, L. B. Harding, A. I. Krylov, J. Phys. Chem. A 111, 13264 (2007)
L. B. Harding, S. J. Klippenstein, L. B. Harding, Phys. Chem. Chem. Phys. 9, 4055 (2007)
Y. Ge, M. S. Gordon, P. Piecuch, J. Chem. Phys. 127, 174106 (2007)
Y. Ge, M. S. Gordon, P. Piecuch, M. Wloch, J. R. Gour, J. Phys. Chem. A 112, 11873 (2008)
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)
K. Andersson, P.-Å. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. A 94, 5483 (1990)
K. Andersson, P.-Å. Malmqvist, B. O. Roos, J. Chem. Phys. 96, 1218 (1992)
D. Mukherjee, R. K. Moitra, A. Mukhopadhyay, Mol. Phys. 33, 955 (1977)
A. Haque, D. Mukherjee, J. Chem. Phys. 80, 5058 (1984)
I. Lindgren, Int. J. Quantum Chem. S12, 33 (1978)
W. Kutzelnigg, J. Chem. Phys. 77, 3081 (1982)
A. Haque, U. Kaldor, Chem. Phys. Lett. 117, 347 (1986)
S. R. Hughes, U. Kaldor, Chem. Phys. Lett. 194, 99 (1992)
R. Offerman, W. Ey, H. Kummel, Nucl. Phys. A 273, 349 (1976)
R. Offerman, Nucl. Phys. A 273, 368 (1976)
W. Ey, Nucl. Phys. A 296, 189 (1978)
B. Jeziorski, H. J. Monkhorst, Phys. Rev. A 24, 1668 (1981)
L. Stolarczyk, H. J. Monkhorst, Phys. Rev. A 32, 743 (1985)
B. Jeziorski, J. Paldus, J. Chem. Phys. 88, 5673 (1988)
L. Meissner, K. Jankowski, J. Wasilewski, Int. J. Quantum Chem 34, 535 (1988)
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)
P. Piecuch, J. Paldus, Theor. Chim. Acta 83, 69 (1992)
A. Balkova, S. A. Kucharski, L. Meissner, R. J. Bartlett, Theor. Chim. Acta 80, 335 (1991)
X. Li, J. Paldus, J. Chem. Phys. 119, 5320 (2003)
X. Li, J. Paldus, J. Chem. Phys. 119, 5346 (2003)
X. Li, J. Paldus, J. Chem. Phys. 124, 034112 (2006)
M. Hanrath, J. Chem. Phys. 123, 084102 (2005)
U. S. Mahapatra, B. Datta, B. Bandyopadhyay, D. Mukherjee, Adv. Quantum Chem. 30, 163 (1998)
U. S. Mahapatra, B. Datta, D. Mukherjee, J. Phys. Chem. A 103, 1822 (1999)
U. S. Mahapatra, B. Datta, D. Mukherjee, J. Chem. Phys. 110, 6171 (1999)
S. Chattopadhyay, U. S. Mahapatra, D. Mukherjee, J. Chem. Phys. 112, 7939 (2000)
S. Chattopadhyay, D. Pahari, D. Mukherjee, U. S. Mahapatra, J. Chem. Phys. 120, 5968 (2004)
I. Hubac, P. Neogrady, Phys. Rev. 50, 4558 (1994)
J. Pittner, J. Chem. Phys. 118, 10876 (2003)
J. Pittner, O. Demel, J. Chem. Phys. 122, 181101 (2005)
I. Hubac, J. Pittner, P. Carsky, J. Chem. Phys. 112, 8779 (2000)
F. A. Evangelista, W. D. Allen, H. F. Schaefer III, J. Chem. Phys. 125, 154113 (2006)
F. A. Evangelista, W. D. Allen, H. F. Schaefer III, J. Chem. Phys. 127, 024102 (2007)
F. A. Evangelista, A. C. Simmonett, W. D. Allen, H. F. Schaefer III, J. Gauss, J. Chem. Phys. 128, 124104 (2008)
N. Oliphant, L. Adamowicz, J. Chem. Phys. 94, 1229 (1991)
P. Piecuch, N. Oliphant, L. Adamowicz, J. Chem. Phys. 99, 1875 (1993)
P. Piecuch, S. A. Kucharski, R. J. Bartlett, J. Chem. Phys. 110, 6103 (1999)
L. Adamowicz, J.-P. Malrieu, V. V. Ivanov, J. Chem. Phys. 112, 10075 (2000)
S. R. Langhoff, E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974)
E. R. Davidson, D. W. Silver, Chem. Phys. Lett. 52, 403 (1977)
W. Duch, G. H. F. Diercksen, J. Chem. Phys. 101, 3018 (1994)
K. A. Peterson, A. K. Wilson, D. W. Woon, J. T. H. Dunning, Theor. Chem. Acc. 97, 251 (1997)
I. Shavitt, Mol. Phys. 94, 3 (1998)
J. Cabrero, R. Caballol, J.-P. Malrieu, Mol. Phys. 100, 919 (2002)
V. Vallet, P. Macak, U. Wahlgren, I. Grenthe, Theor. Chem. Acc. 115, 145 (2006)
X. Li, J. Paldus, J. Chem. Phys. 107, 6257 (1997)
X. Li, J. Paldus, J. Chem. Phys. 108, 637 (1998)
X. Li, J. Paldus, J. Chem. Phys. 110, 2844 (1999)
X. Li, J. Paldus, J. Chem. Phys. 113, 9966 (2000)
X. Li, J. Paldus, Mol. Phys. 98, 1185 (2000)
X. Li, J. Paldus, J. Chem. Phys. 124, 174101 (2006)
X. Li, J. Paldus, J. Chem. Phys. 125, 164107 (2006)
A. I. Krylov, Chem. Phys. Lett. 338, 375 (2001)
A. I. Krylov, Chem. Phys. Lett. 350, 522 (2001)
A. I. Krylov, C. D. Sherrill, J. Chem. Phys. 116, 3194 (2002)
L. V. Slipchenko, A. I. Krylov, J. Chem. Phys. 117, 4694 (2002)
J. S. Sears, C. D. Sherrill, A. I. Krylov, J. Chem. Phys. 118, 9084 (2003)
Y. H. Shao, M. Head-Gordon, A. I. Krylov, J. Chem. Phys. 118, 4807 (2003)
T. Van Voorhis, M. Head-Gordon, Chem. Phys. Lett. 317, 575 (2000)
T. Van Voorhis, M. Head-Gordon, J. Chem. Phys. 112, 5633 (2000)
A. I. Krylov, C. D. Sherrill, E. F. C. Byrd, M. Head-Gordon, J. Chem. Phys. 109, 10669 (1998)
A. I. Krylov, C. D. Sherrill, M. Head-Gordon, J. Chem. Phys. 113, 6509 (2000)
C. D. Sherrill, A. I. Krylov, E. F. C. Byrd, M. Head-Gordon, J. Chem. Phys. 109, 4171 (1998)
R. C. Lochan, M. Head-Gordon, J. Chem. Phys. 126, 164101 (2007)
S. R. Gwaltney, M. Head-Gordon, Chem. Phys. Lett. 323, 21 (2000)
S. R. Gwaltney, C. D. Sherrill, M. Head-Gordon, A. I. Krylov, J. Chem. Phys. 113, 3548 (2000)
S. R. Gwaltney, M. Head-Gordon, J. Chem. Phys. 115, 2014 (2001)
S. R. Gwaltney, E. F. C. Byrd, T. Van Voorhis, M. Head-Gordon, Chem. Phys. Lett. 353, 359 (2002)
P. Piecuch, K.Kowalski, I. S. O. Pimienta, M. J. McGuire, Int. Rev. Phys. Chem. 21, 527 (2002)
K. Kowalski, P. Piecuch, J. Chem. Phys. 116, 7411 (2002)
M. Włoch, J. R. Gour, K. Kowalski, P. Piecuch, J. Chem. Phys. 122, 214107 (2005)
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)
P. Piecuch, M. Włoch, J. Chem. Phys. 123, 224105 (2005)
A. Kinal, P. Piecuch, J. Phys. Chem. A 111, 734 (2007)
M. Włoch, J. R. Gour, P. Piecuch, J. Phys. Chem. A 111, 11359 (2005)
P. Piecuch, M. Włoch, K. Kowalski, A. J. C. Varandas, Theor. Chem. Acc. 120, 59 (2008)
J. Zheng, J. R. Gour, J. J. Lutz, M. Włoch, P. Piecuch, D. G. Truhlar, J. Chem. Phys. 128, 044108 (2008)
P. Piecuch, L. Adamowicz, J. Chem. Phys. 100, 5792 (1994)
P. Piecuch, L. Adamowicz, Chem. Phys. Lett. 221, 121 (1994)
K. Kowalski, S. Hirata, M. Włoch, P. Piecuch, T. L. Windus, J. Chem. Phys. 123, 074319 (2005)
K. Kowalski, P. Piecuch, J. Chem. Phys. 113, 8490 (2000)
K. Kowalski, P. Piecuch, Chem. Phys. Lett. 344, 165 (2001)
K. Kowalski, P. Piecuch, J. Chem. Phys. 115, 643 (2001)
P. Piecuch, S. Hirata, K. Kowalski, P. D. Fan, T. L. Windus, Int. J. Quantum Chem. 106, 79 (2006)
J. R. Gour, P. Piecuch, M. Włoch, J. Chem. Phys. 123, 134113 (2005)
D. I. Lyakh, V. V. Ivanov, L. Adamowicz, J. Chem. Phys. 122, 024108 (2005)
P. Piecuch, S. A. Kucharski, V. Špirko, J. Chem. Phys. 111, 6679 (1999)
S. H. Li, J. Chem. Phys. 120, 5017 (2004)
T. Fang, S. Li, J. Chem. Phys. 127, 204108 (2007)
J. Shen, T. Fang, W. Hua, S. Li, J. Phys. Chem. A 112, 4703 (2008)
T. Fang, J. Shen, S. Li, J. Chem. Phys. 128, 224107 (2008)
J. Shen, T. Fang, S. Li, Y. Jiang, J. Phys. Chem. A 112, 4703 (2008)
T. Fang, J. Shen, S. Li, J. Chem. Phys. 129, 234106 (2008)
J. Shen, T. Fang, S. Li, Sci. China Ser. B-Chem. 51, 1197 (2008)
J. Shen, T. Fang, S. Li, Y. Jiang, Chem. J. Chinese Uni. 29, 2341 (2008)
H.-J. Werner, Mol. Phys. 89, 645 (1996)
P. Celani, H.-J. Werner, J. Chem. Phys. 112, 5546 (2000)
H.-J. Werner, E. A. Reinsch, J. Chem. Phys. 76, 3144 (1982)
H.-J. Werner, P. J. Knowles, J. Chem. Phys. 89, 5803 (1988)
P. J. Knowles, H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988)
P. J. Knowles, H.-J. Werner, Theor. Chim. Acta 84, 95 (1992)
S. Hirata, R. J. Bartlett, Chem. Phys. Lett. 321, 216 (2000)
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)
H.-J. Werner, P. J. Knowles, R. Lindh et al., MOLPRO,Version2006.1, a package of ab initio programs
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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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DOI: https://doi.org/10.1007/978-90-481-2596-8_11
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