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.
(Potential energy surfaces for ground electronic states)
引用本文:
. [J]. 中国物理快报, 2016, 33(02): 23102-023102.
H. Aksu. Molecular Application of a State Specific Multi-Reference Brillouin–Wigner Perturbation Theory. Chin. Phys. Lett., 2016, 33(02): 23102-023102.
2016, Vol. 33 
