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 LI1,*()   

  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:

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

MSC2000: 

  • O641.12