ATOMIC AND MOLECULAR PHYSICS |
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Molecular Application of a State Specific Multi-Reference Brillouin–Wigner Perturbation Theory |
H. Aksu** |
Department of Physics, Bilecik University, Gülümbe Bilecik 11210, Turkey
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Cite this article: |
H. Aksu 2016 Chin. Phys. Lett. 33 023102 |
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Abstract The single reference second order Brillouin–Wigner perturbation theory recently developed, which eliminates its size-extensivity error, has been generalized to state-specific, multi-reference (SS-MR), BWPT2 providing a size-extensive correction to the electron correlation problem for systems that demand the use of a multi-reference function. Illustrative numerical tests of the size-extensivity corrections are made for widely used molecules in their ground states, which are pronounced multi-reference characteristics. We have implemented two-reference and three-reference cases for CH$_{2}$, BH and bond breaking process in the ground states of HF molecules. The results are compared with the rigorously size-extensive methods such as the M?ller–Plesset perturbation theory, i.e., MP2, full configuration interaction (Full-CI) and allied methods using the same basis sets.
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Received: 09 September 2015
Published: 26 February 2016
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PACS: |
31.15.xp
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(Perturbation theory)
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31.50.-x
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(Potential energy surfaces)
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31.50.Bc
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(Potential energy surfaces for ground electronic states)
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[1] Papp P, Mach P, Huba? I and Wilson S 2007 Int. J. Quantum Chem. 107 2622 [2] Brandow B H 1967 Rev. Mod. Phys. 39 771 [3] Ghosh P, Chattopadhyay S, Jana D and Mukherjee D 2002 Int. J. Mol. Sci. 3 733 [4] Mahapartra U S, Datta B and Mukherjee D 1999 Chem. Phys. Lett. 301 206 [5] Má?ik J and Huba? I 1997 Quantum Systems in Chemistry and Physics: Trends in Methods and Applications (Dordrecht: Kluwer Academic Publisher) [6] Huba? I and Wilson S 2000 J. Phys. B 33 365 Huba? I, Pittner J and ?ársky P 2000 J. Chem. Phys. 112 8779 [7] Mao S, Cheng L, Liu W and Mukherjee D 2012 J. Chem. Phys. 136 024105 [8] Mao S, Cheng L, Liu W and Mukherjee D 2012 J. Chem. Phys. 136 024106 [9] Das S, Mukherjee D and Kallay M 2010 J. Chem. Phys. 132 074103 [10] Mahapartra U S, Datta B and Mukherjee D 1999 J. Phys. Chem. A 103 1822 [11] Mahapartra U S, Datta B and Mukherjee S 1999 Chem. Phys. Lett. 299 42 [12] Aksu H 2012 Theor. Chem. Acc. 131 1285 [13] Aksu H 2013 Theor. Chem. Acc. 132 1325 [14] Shavitt I and Bartlett R J 2009 Many-Body Methods in Chemistry and Physics (Cambridge: Cambridge University Press) [15] Hirata S 2011 Theor. Chem. Acc. 129 727 [16] Schmidt M W, Baldridge K K, Boatz J A, Elbert S E et al 1993 J. Comput. Chem. 14 1347 [17] Dunning T H 1970 J. Chem. Phys. 53 2823 [18] Hehre W J, Ditchfield R and Pople J A 1972 J. Chem. Phys. 56 2257 [19] Hariharan P C and Pople J A 1973 Theor. Chim. Acta 28 213 [20] Dunning T H 1989 J. Chem. Phys. 90 1007 [21] Gdanitz R J and Ahlrichs R 1988 Chem. Phys. Lett. 143 413 [22] Szalay P and Bartlett R J 1993 Chem. Phys. Lett. 214 481 [23] Pittner J, Nachtigall P, ?ársky P, Má?ik J and Huba? I 1999 J. Chem. Phys. 110 10275 |
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