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Configuration-based multi-reference second order perturbation theory

✍ Scribed by Yubin Wang; Zhengting Gan; Kehe Su; Zhenyi Wen


Publisher
SP Science China Press
Year
2000
Tongue
English
Weight
130 KB
Volume
43
Category
Article
ISSN
1674-7291

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A modified form of multi-reference second-order perturbation theory is considered. The nature of the poor convergence of + Moller-Plesset perturbation theory for systems like cyano radical or He\* , He:+, OS+ cations is analyzed. Additionally, isomerization of the formaldehyde radical cation and the