基于块相关框架的多参考微扰理论和多参考耦合簇理论

doi:10.3866/PKU.WHXB2017040702

Acta Phys. -Chim. Sin. ›› 2017, Vol. 33 ›› Issue (7): 1277-1287.doi: 10.3866/PKU.WHXB2017040702

• FEATURE ARTICLE • Previous Articles Next Articles

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

Jing-Xiang ZOU¹,Jun SHEN²,En-Hua XU³,Tao FANG¹,Shu-Hua LI^1,*()

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:2016-12-01 Published:2017-05-31
Contact: Shu-Hua LI E-mail:shuhua@nju.edu.cn
Supported by:
the National Natural Science Foundation of China(21333004);the National Natural Science Foundation of China(21673110)

Abstract

Abstract:

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.

Key words: Multireference, Block-correlated perturbation theory, Block-correlated coupled cluster theory, Multiple bond dissociation, Energy potential surface

Jing-Xiang ZOU,Jun SHEN,En-Hua XU,Tao FANG,Shu-Hua LI. Multireference Perturbation Theory and Multireference Coupled Cluster Theory Based on the "Block-Correlation" Framework[J]. Acta Phys. -Chim. Sin. 2017, 33(7), 1277-1287. doi: 10.3866/PKU.WHXB2017040702

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

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