| 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: |
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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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