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Citation: LUO Fei-Fei, CHEN Fei-Wu, CHEN Chun-Hui. Size Consistency Study on the Single Reference Perturbation Theory with Two Hamiltonian Partitions[J]. Acta Physico-Chimica Sinica, ;2006, 22(12): 1547-1550. doi: 10.3866/PKU.WHXB20061222 shu

Size Consistency Study on the Single Reference Perturbation Theory with Two Hamiltonian Partitions

1.
(Department of Chemistry, University of Science and Technology Beijing, Beijing 100083, P. R. China)

Received Date: 15 May 2006
Available Online: 6 December 2006

The size-consistency of the single reference perturbation series corresponding to two Hamiltonian partitions has been studied theoretically using an N hydrogen molecular model. One perturbation series corresponding to the so-called Epstein-Nesbet partition was found to be size consistent up to the fourth order, and another perturbation series (Chen, F.; Davidson, E. R.; Iwata, S. Int. J. Quantum Chem., 2002, 86: 256, see the discussions about Eq.(24)) was found to be not size consistent starting from the second order. However, when its denominator was expanded in a Taylor series, a size consistent perturbation expansion was obtained, for the size inconsistent terms turned out to be cancelled out.
- Size consistency;Single reference perturbation theory;Perturbation expansion;Hamiltonian
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