Chin. Phys. Lett.  2016, Vol. 33 Issue (02): 023102    DOI: 10.1088/0256-307X/33/2/023102
ATOMIC AND MOLECULAR PHYSICS |
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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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.
Received: 09 September 2015      Published: 26 February 2016
PACS:  31.15.xp (Perturbation theory)  
  31.50.-x (Potential energy surfaces)  
  31.50.Bc (Potential energy surfaces for ground electronic states)  
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https://cpl.iphy.ac.cn/10.1088/0256-307X/33/2/023102       OR      https://cpl.iphy.ac.cn/Y2016/V33/I02/023102
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H. Aksu
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