Citation: ZOU Jing-Xiang, SHEN Jun, XU En-Hua, FANG Tao, LI Shu-Hua. Multireference Perturbation Theory and Multireference Coupled Cluster Theory Based on the “Block-Correlation” Framework[J]. Acta Physico-Chimica Sinica, ;2017, 33(7): 1277-1287. doi: 10.3866/PKU.WHXB2017040702 shu

Multireference Perturbation Theory and Multireference Coupled Cluster Theory Based on the “Block-Correlation” Framework

1.
School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of Ministry of Education, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing 210023, P. R. China;
2.
Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, United States;
3.
Graduate School of System Informatics, Kobe University, Kobe, Hyogo 657-0025, Japan

Received Date: 1 December 2016
Revised Date: 21 March 2017

Fund Project: The project was supported by the National Natural Science Foundation of China (21333004, 21673110).

Well-developed conventional single-reference electron-correlation methods usually fail to describe the dissociation of covalent bonds, di(or poly)radical systems or electronic structures of the excited states. Based on a multi-determinantal wave function, recently emerged multireference perturbation theories and coupled cluster theories can give drastically improved results; however, there is still no satisfactory scheme so far. In this monograph, alternative multireference perturbation theories and coupled cluster theories based on the "block-correlation" framework has been introduced and illustrated in detail, together with proper comparisons with other common electron-correlation methods. Future perspectives upon multireference theories have also been briefly discussed.
- Multireference,
- Block-correlated perturbation theory,
- Block-correlated coupled cluster theory,
- Multiple bond dissociation,
- Energy potential surface
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沈阳化工大学材料科学与工程学院沈阳 110142